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Formula of (1R,2R,5S,8S,9R)-8-ethoxy-2-methyl-9-(propan-2-yl)-11-oxatricyclo[6.2.1.0^{1,5}]undecan-6-one (C16H26O3)

Identification of (1R,2R,5S,8S,9R)-8-ethoxy-2-methyl-9-(propan-2-yl)-11-oxatricyclo[6.2.1.0^{1,5}]undecan-6-one Chemical Compound

2D chemical structure image of (1R,2R,5S,8S,9R)-8-ethoxy-2-methyl-9-(propan-2-yl)-11-oxatricyclo[6.2.1.0^{1,5}]undecan-6-one
Chemical Formula C16H26O3
Molecular Weight 266.37584 g/mol
IUPAC Name (1R,2R,5S,8S,9R)-8-ethoxy-2-methyl-9-(propan-2-yl)-11-oxatricyclo[6.2.1.0^{1,5}]undecan-6-one
SMILES String CCOC23CC(=O)C1CCC(C)C1(CC2C(C)C)O3
InChI InChI=1S/C16H26O3/c1-5-18-16-9-14(17)12-7-6-11(4)15(12,19-16)8-13(16)10(2)3/h10-13H,5-9H2,1-4H3/t11-,12-,13-,15-,16+/m1/s1
InChIKey PSLAOGRRTUTVRC-DFMBRWPFSA-N

Chemical Formula Description

The (1R,2R,5S,8S,9R)-8-ethoxy-2-methyl-9-(propan-2-yl)-11-oxatricyclo[6.2.1.0^{1,5}]undecan-6-one molecule contains a total of 45 atom(s). There are 26 Hydrogen atom(s), 16 Carbon atom(s), and 3 Oxygen atom(s). A chemical formula of (1R,2R,5S,8S,9R)-8-ethoxy-2-methyl-9-(propan-2-yl)-11-oxatricyclo[6.2.1.0^{1,5}]undecan-6-one can therefore be written as:

C16H26O3

The chemical formula of (1R,2R,5S,8S,9R)-8-ethoxy-2-methyl-9-(propan-2-yl)-11-oxatricyclo[6.2.1.0^{1,5}]undecan-6-one shown above is based on the molecular formula indicating the numbers of each type of atom in a molecule without structural information, which is different from the empirical formula which provides the numerical proportions of atoms of each type.

The above chemical formula is the basis of stoichiometry in chemical equations, i.e., the calculation of relative quantities of reactants and products in chemical reactions. The law of conservation of mass dictates that the quantity of each element given in the chemical formula does not change in a chemical reaction. Thus, each side of the chemical equation must represent the same quantity of any particular element based on the chemical formula.

3D chemical structure image of (1R,2R,5S,8S,9R)-8-ethoxy-2-methyl-9-(propan-2-yl)-11-oxatricyclo[6.2.1.0^{1,5}]undecan-6-one
Ball-and-stick model of (1R,2R,5S,8S,9R)-8-ethoxy-2-methyl-9-(propan-2-yl)-11-oxatricyclo[6.2.1.0^{1,5}]undecan-6-one

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Additional Information for Identifying (1R,2R,5S,8S,9R)-8-ethoxy-2-methyl-9-(propan-2-yl)-11-oxatricyclo[6.2.1.0^{1,5}]undecan-6-one Molecule


  • InChI (IUPAC International Chemical Identifier) information of (1R,2R,5S,8S,9R)-8-ethoxy-2-methyl-9-(propan-2-yl)-11-oxatricyclo[6.2.1.0^{1,5}]undecan-6-one

    The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of (1R,2R,5S,8S,9R)-8-ethoxy-2-methyl-9-(propan-2-yl)-11-oxatricyclo[6.2.1.0^{1,5}]undecan-6-one is:

    InChI=1S/C16H26O3/c1-5-18-16-9-14(17)12-7-6-11(4)15(12,19-16)8-13(16)10(2)3/h10-13H,5-9H2,1-4H3/t11-,12-,13-,15-,16+/m1/s1

    It can provide a standard way to encode the molecular information of (1R,2R,5S,8S,9R)-8-ethoxy-2-methyl-9-(propan-2-yl)-11-oxatricyclo[6.2.1.0^{1,5}]undecan-6-one to facilitate the search for the compound information in databases and on the web.

    The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of (1R,2R,5S,8S,9R)-8-ethoxy-2-methyl-9-(propan-2-yl)-11-oxatricyclo[6.2.1.0^{1,5}]undecan-6-one is:

    InChIKey=PSLAOGRRTUTVRC-DFMBRWPFSA-N

    The InChIKey may allow easier web searches for (1R,2R,5S,8S,9R)-8-ethoxy-2-methyl-9-(propan-2-yl)-11-oxatricyclo[6.2.1.0^{1,5}]undecan-6-one, but it needs to be linked to the full InChI to get back to the original structure of the (1R,2R,5S,8S,9R)-8-ethoxy-2-methyl-9-(propan-2-yl)-11-oxatricyclo[6.2.1.0^{1,5}]undecan-6-one since the full standard InChI cannot be reconstructed from the InChIKey.

  • Other names (synonyms) or registry numbers of (1R,2R,5S,8S,9R)-8-ethoxy-2-methyl-9-(propan-2-yl)-11-oxatricyclo[6.2.1.0^{1,5}]undecan-6-one

    The (1R,2R,5S,8S,9R)-8-ethoxy-2-methyl-9-(propan-2-yl)-11-oxatricyclo[6.2.1.0^{1,5}]undecan-6-one compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of (1R,2R,5S,8S,9R)-8-ethoxy-2-methyl-9-(propan-2-yl)-11-oxatricyclo[6.2.1.0^{1,5}]undecan-6-one including the registry numbers is given below, if available:



    None available.


(1R,2R,5S,8S,9R)-8-ethoxy-2-methyl-9-(propan-2-yl)-11-oxatricyclo[6.2.1.0^{1,5}]undecan-6-one Identification Summary Frequently Asked Questions (FAQs)

What’s the chemical formula of (1R,2R,5S,8S,9R)-8-ethoxy-2-methyl-9-(propan-2-yl)-11-oxatricyclo[6.2.1.0^{1,5}]undecan-6-one?
C16H26O3
How many atoms and what are they in the (1R,2R,5S,8S,9R)-8-ethoxy-2-methyl-9-(propan-2-yl)-11-oxatricyclo[6.2.1.0^{1,5}]undecan-6-one structure?
45 atom(s) - 26 Hydrogen atom(s), 16 Carbon atom(s), and 3 Oxygen atom(s)
How many chemical bonds and what are they in the (1R,2R,5S,8S,9R)-8-ethoxy-2-methyl-9-(propan-2-yl)-11-oxatricyclo[6.2.1.0^{1,5}]undecan-6-one structure?
47 bond(s) - 21 non-H bond(s), 1 multiple bond(s), 3 rotatable bond(s), 1 double bond(s), 2 five-membered ring(s), 1 six-membered ring(s), 1 seven-membered ring(s), 1 nine-membered ring(s), 1 ten-membered ring(s), 1 ketone(s) (aliphatic), 2 ether(s) (aliphatic), and 1 Oxolane(s)
What’s the molecular weight of (1R,2R,5S,8S,9R)-8-ethoxy-2-methyl-9-(propan-2-yl)-11-oxatricyclo[6.2.1.0^{1,5}]undecan-6-one?
266.37584 g/mol
What’s the SMILES string of (1R,2R,5S,8S,9R)-8-ethoxy-2-methyl-9-(propan-2-yl)-11-oxatricyclo[6.2.1.0^{1,5}]undecan-6-one?
CCOC23CC(=O)C1CCC(C)C1(CC2C(C)C)O3
What’s the InChI of (1R,2R,5S,8S,9R)-8-ethoxy-2-methyl-9-(propan-2-yl)-11-oxatricyclo[6.2.1.0^{1,5}]undecan-6-one?
InChI=1S/C16H26O3/c1-5-18-16-9-14(17)12-7-6-11(4)15(12,19-16)8-13(16)10(2)3/h10-13H,5-9H2,1-4H3/t11-,12-,13-,15-,16+/m1/s1
What’s the InChIKey of (1R,2R,5S,8S,9R)-8-ethoxy-2-methyl-9-(propan-2-yl)-11-oxatricyclo[6.2.1.0^{1,5}]undecan-6-one?
PSLAOGRRTUTVRC-DFMBRWPFSA-N

19 The contents of this page can freely be shared if cited as follows:
Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).

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