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SDF/Mol File 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

Structure Data File (SDF/MOL File) Description

The structure data file (SDF/MOL File) 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 available for download. Click the link below to start downloading.

Download structure data file (SDF/MOL File)

The structure data file (SDF/MOL File) contains the information about the atoms, bonds, connectivity and coordinates 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 molecule. It starts with a header block, followed by "connection table’, which describes the structural relationships and properties of the atoms.

The structure data file (SDF/MOL File) available above can be imported to most of the chemistry-related software packages, performing further scientific analysis. Most of the computational software and visualization program require the structural information of the target molecule, and the above structure data file (SDF/MOL File) can be a good option.

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

  • 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 be named differently depending on the various situations of industrial applications. 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 are listed 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 (1R,2R,5S,8S,9R)-8-ethoxy-2-methyl-9-(propan-2-yl)-11-oxatricyclo[6.2.1.0^{1,5}]undecan-6-one formula?
C16H26O3
How many atoms and what elements are included 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 molecule?
45 atom(s) - 26 Hydrogen atom(s), 16 Carbon atom(s), and 3 Oxygen atom(s)
How many chemical bonds and what kind of bonds are 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 (1R,2R,5S,8S,9R)-8-ethoxy-2-methyl-9-(propan-2-yl)-11-oxatricyclo[6.2.1.0^{1,5}]undecan-6-one’s molar mass?
266.37584 g/mol
What’s the SMILES structure 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 code 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 format 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

18 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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