Home SDF/Mol File This Compound
loading

SDF/Mol File of (1S,2R,3R)-2,3-dimethylcyclohexan-1-ol (C8H16O)

Identification of (1S,2R,3R)-2,3-dimethylcyclohexan-1-ol Chemical Compound

2D chemical structure image of (1S,2R,3R)-2,3-dimethylcyclohexan-1-ol
Chemical Formula C8H16O
Molecular Weight 128.21204 g/mol
IUPAC Name (1S,2R,3R)-2,3-dimethylcyclohexan-1-ol
SMILES String CC1CCCC(O)C1C
InChI InChI=1S/C8H16O/c1-6-4-3-5-8(9)7(6)2/h6-9H,3-5H2,1-2H3/t6-,7-,8+/m1/s1
InChIKey KMVFQKNNDPKWOX-PRJMDXOYSA-N

Structure Data File (SDF/MOL File) Description

The structure data file (SDF/MOL File) of (1S,2R,3R)-2,3-dimethylcyclohexan-1-ol 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 (1S,2R,3R)-2,3-dimethylcyclohexan-1-ol 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 (1S,2R,3R)-2,3-dimethylcyclohexan-1-ol
Ball-and-stick model of (1S,2R,3R)-2,3-dimethylcyclohexan-1-ol

chemical table area

loading image

Search Another SDF·MOL File

Enter another compound to search for SDF·MOL file:

Input a chemical compound consisting of C, H, N, O, S, F, Cl, Br, I, Si, P, and/or As atom(s)

Input example for Ethanol:

  • Name: ethanol
  • CAS #: 64-17-5
  • Formula: C2H5OH
  • Smiles: CCO
  • InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
  • InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N

Deep Data Application Examples

Our Deep Data encompasses property data, spectral data, quantum chemical data, and molecular descriptor data for a wide range of chemical compounds. It features more than 2,100 high-quality datasets per single chemical compound, totaling over 8 billion datasets for 4.1+ million chemical compounds. Below are some application examples that may interest you:

Additional Information for Identifying (1S,2R,3R)-2,3-dimethylcyclohexan-1-ol Molecule

  • Chemical structure of (1S,2R,3R)-2,3-dimethylcyclohexan-1-ol

    By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of (1S,2R,3R)-2,3-dimethylcyclohexan-1-ol is available in chemical structure page of (1S,2R,3R)-2,3-dimethylcyclohexan-1-ol, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.

  • Molecular weight of (1S,2R,3R)-2,3-dimethylcyclohexan-1-ol

    The molecular weight of (1S,2R,3R)-2,3-dimethylcyclohexan-1-ol is available in molecular weight page of (1S,2R,3R)-2,3-dimethylcyclohexan-1-ol, which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.

  • Chemical formula of (1S,2R,3R)-2,3-dimethylcyclohexan-1-ol

    The chemical formula of (1S,2R,3R)-2,3-dimethylcyclohexan-1-ol is given in chemical formula page of (1S,2R,3R)-2,3-dimethylcyclohexan-1-ol, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.

  • InChI (IUPAC International Chemical Identifier) information of (1S,2R,3R)-2,3-dimethylcyclohexan-1-ol

    An alternative way of expressing structural information in text format is InChI. The full standard InChI of (1S,2R,3R)-2,3-dimethylcyclohexan-1-ol is:

    InChI=1S/C8H16O/c1-6-4-3-5-8(9)7(6)2/h6-9H,3-5H2,1-2H3/t6-,7-,8+/m1/s1

    It can provide a standard way to encode the molecular information of (1S,2R,3R)-2,3-dimethylcyclohexan-1-ol 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 (1S,2R,3R)-2,3-dimethylcyclohexan-1-ol is:

    InChIKey=KMVFQKNNDPKWOX-PRJMDXOYSA-N

    The InChIKey may allow easier web searches for (1S,2R,3R)-2,3-dimethylcyclohexan-1-ol, but it needs to be linked to the full InChI to get back to the original structure of the (1S,2R,3R)-2,3-dimethylcyclohexan-1-ol since the full standard InChI cannot be reconstructed from the InChIKey.

  • Other names (synonyms) or registry numbers of (1S,2R,3R)-2,3-dimethylcyclohexan-1-ol

    The (1S,2R,3R)-2,3-dimethylcyclohexan-1-ol compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of (1S,2R,3R)-2,3-dimethylcyclohexan-1-ol including the registry numbers are listed below, if available:

    • (1S,2R,3R)-2,3-dimethyl-1-cyclohexanol

(1S,2R,3R)-2,3-dimethylcyclohexan-1-ol Identification Summary Frequently Asked Questions (FAQs)

What’s the (1S,2R,3R)-2,3-dimethylcyclohexan-1-ol formula?
C8H16O
How many atoms and what elements are included in the (1S,2R,3R)-2,3-dimethylcyclohexan-1-ol molecule?
25 atom(s) - 16 Hydrogen atom(s), 8 Carbon atom(s), and 1 Oxygen atom(s)
How many chemical bonds and what kind of bonds are in the (1S,2R,3R)-2,3-dimethylcyclohexan-1-ol structure?
25 bond(s) - 9 non-H bond(s), 1 six-membered ring(s), 1 hydroxyl group(s), and 1 secondary alcohol(s)
What’s the (1S,2R,3R)-2,3-dimethylcyclohexan-1-ol’s molar mass?
128.21204 g/mol
What’s the SMILES structure of (1S,2R,3R)-2,3-dimethylcyclohexan-1-ol?
CC1CCCC(O)C1C
What’s the InChI code of (1S,2R,3R)-2,3-dimethylcyclohexan-1-ol?
InChI=1S/C8H16O/c1-6-4-3-5-8(9)7(6)2/h6-9H,3-5H2,1-2H3/t6-,7-,8+/m1/s1
What’s the InChIKey format of (1S,2R,3R)-2,3-dimethylcyclohexan-1-ol?
KMVFQKNNDPKWOX-PRJMDXOYSA-N

44 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).

Subscribe to our newsletter

Join our subscribers list to get the latest news, updates and special offers delivered directly in your inbox.