SDF/Mol File of (1R,3R)-cyclohexane-1,2,3-triol (C6H12O3)
Identification of (1R,3R)-cyclohexane-1,2,3-triol Chemical Compound
| Chemical Formula | C6H12O3 |
|---|---|
| Molecular Weight | 132.15768 g/mol |
| IUPAC Name | (1R,3R)-cyclohexane-1,2,3-triol |
| SMILES String | OC1CCCC(O)C1O |
| InChI | InChI=1S/C6H12O3/c7-4-2-1-3-5(8)6(4)9/h4-9H,1-3H2/t4-,5-/m1/s1 |
| InChIKey | IZSANPWSFUSNMY-RFZPGFLSSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of (1R,3R)-cyclohexane-1,2,3-triol 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,3R)-cyclohexane-1,2,3-triol 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.
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- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying (1R,3R)-cyclohexane-1,2,3-triol Molecule
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Chemical structure of (1R,3R)-cyclohexane-1,2,3-triol
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of (1R,3R)-cyclohexane-1,2,3-triol is available in chemical structure page of (1R,3R)-cyclohexane-1,2,3-triol, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.
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Molecular weight of (1R,3R)-cyclohexane-1,2,3-triol
The molecular weight of (1R,3R)-cyclohexane-1,2,3-triol is available in molecular weight page of (1R,3R)-cyclohexane-1,2,3-triol, which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.
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Chemical formula of (1R,3R)-cyclohexane-1,2,3-triol
The chemical formula of (1R,3R)-cyclohexane-1,2,3-triol is given in chemical formula page of (1R,3R)-cyclohexane-1,2,3-triol, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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InChI (IUPAC International Chemical Identifier) information of (1R,3R)-cyclohexane-1,2,3-triol
An alternative way of expressing structural information in text format is InChI. The full standard InChI of (1R,3R)-cyclohexane-1,2,3-triol is:
InChI=1S/C6H12O3/c7-4-2-1-3-5(8)6(4)9/h4-9H,1-3H2/t4-,5-/m1/s1
It can provide a standard way to encode the molecular information of (1R,3R)-cyclohexane-1,2,3-triol 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,3R)-cyclohexane-1,2,3-triol is:
InChIKey=IZSANPWSFUSNMY-RFZPGFLSSA-N
The InChIKey may allow easier web searches for (1R,3R)-cyclohexane-1,2,3-triol, but it needs to be linked to the full InChI to get back to the original structure of the (1R,3R)-cyclohexane-1,2,3-triol since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of (1R,3R)-cyclohexane-1,2,3-triol
The (1R,3R)-cyclohexane-1,2,3-triol compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of (1R,3R)-cyclohexane-1,2,3-triol including the registry numbers are listed below, if available:
- 1beta,2beta,3alpha-Cyclohexanetriol
(1R,3R)-cyclohexane-1,2,3-triol Identification Summary Frequently Asked Questions (FAQs)
| What’s the (1R,3R)-cyclohexane-1,2,3-triol formula? |
|---|
| C6H12O3 |
| How many atoms and what elements are included in the (1R,3R)-cyclohexane-1,2,3-triol molecule? |
| 21 atom(s) - 12 Hydrogen atom(s), 6 Carbon atom(s), and 3 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are in the (1R,3R)-cyclohexane-1,2,3-triol structure? |
| 21 bond(s) - 9 non-H bond(s), 1 six-membered ring(s), 3 hydroxyl group(s), and 3 secondary alcohol(s) |
| What’s the (1R,3R)-cyclohexane-1,2,3-triol’s molar mass? |
| 132.15768 g/mol |
| What’s the SMILES structure of (1R,3R)-cyclohexane-1,2,3-triol? |
| OC1CCCC(O)C1O |
| What’s the InChI code of (1R,3R)-cyclohexane-1,2,3-triol? |
| InChI=1S/C6H12O3/c7-4-2-1-3-5(8)6(4)9/h4-9H,1-3H2/t4-,5-/m1/s1 |
| What’s the InChIKey format of (1R,3R)-cyclohexane-1,2,3-triol? |
| IZSANPWSFUSNMY-RFZPGFLSSA-N |
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Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN
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commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).