(1S,2R,4R,5S)-5-methylcyclohexane-1,2,4-triol

C7H14O3 — CID 25243399

IUPAC(1S,2R,4R,5S)-5-methylcyclohexane-1,2,4-triol
SMILESC[C@H]1C[C@H](O)[C@H](O)C[C@H]1O
InChIInChI=1S/C7H14O3/c1-4-2-6(9)7(10)3-5(4)8/h4-10H,2-3H2,1H3/t4-,5+,6-,7+/m0/s1
InChIKeyDKCGTIMNFPMKNS-BNHYGAARSA-N
MW146.19 g/mol
LogP-0.50
Rot. Bonds

About (1S,2R,4R,5S)-5-methylcyclohexane-1,2,4-triol

(1S,2R,4R,5S)-5-methylcyclohexane-1,2,4-triol (PubChem CID 25243399) has the molecular formula C7H14O3 and a molecular weight of 146.19 g/mol. Its IUPAC name is (1S,2R,4R,5S)-5-methylcyclohexane-1,2,4-triol.

Molecular Properties

Compound Name(1S,2R,4R,5S)-5-methylcyclohexane-1,2,4-triol
PubChem CID25243399
Molecular FormulaC7H14O3
Molecular Weight146.19 g/mol
Exact Mass146.09
IUPAC Name(1S,2R,4R,5S)-5-methylcyclohexane-1,2,4-triol
SMILESC[C@H]1C[C@H](O)[C@H](O)C[C@H]1O
InChIInChI=1S/C7H14O3/c1-4-2-6(9)7(10)3-5(4)8/h4-10H,2-3H2,1H3/t4-,5+,6-,7+/m0/s1
InChIKeyDKCGTIMNFPMKNS-BNHYGAARSA-N
XLogP-0.50
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 5-0.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,5S)-5-methylcyclohexane-1,2,4-triol?
The IUPAC name of (1S,2R,4R,5S)-5-methylcyclohexane-1,2,4-triol (CID 25243399) is (1S,2R,4R,5S)-5-methylcyclohexane-1,2,4-triol.
What is the SMILES notation for (1S,2R,4R,5S)-5-methylcyclohexane-1,2,4-triol?
The canonical SMILES for (1S,2R,4R,5S)-5-methylcyclohexane-1,2,4-triol is C[C@H]1C[C@H](O)[C@H](O)C[C@H]1O.
What is the InChIKey of (1S,2R,4R,5S)-5-methylcyclohexane-1,2,4-triol?
The InChIKey is DKCGTIMNFPMKNS-BNHYGAARSA-N. The full InChI is InChI=1S/C7H14O3/c1-4-2-6(9)7(10)3-5(4)8/h4-10H,2-3H2,1H3/t4-,5+,6-,7+/m0/s1.
What are the key properties of (1S,2R,4R,5S)-5-methylcyclohexane-1,2,4-triol?
(1S,2R,4R,5S)-5-methylcyclohexane-1,2,4-triol has a molecular weight of 146.19 g/mol, XLogP of -0.50, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,5S)-5-methylcyclohexane-1,2,4-triol is sourced from PubChem (CID 25243399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).