(1S,2S,4S)-1-methyl-4-propan-2-ylcyclohexane-1,2,4-triol

C10H20O3 — CID 5326310

IUPAC(1S,2S,4S)-1-methyl-4-propan-2-ylcyclohexane-1,2,4-triol
SMILESCC(C)[C@]1(O)CC[C@](C)(O)[C@@H](O)C1
InChIInChI=1S/C10H20O3/c1-7(2)10(13)5-4-9(3,12)8(11)6-10/h7-8,11-13H,4-6H2,1-3H3/t8-,9-,10-/m0/s1
InChIKeyRKROZYQLIWCOBD-GUBZILKMSA-N
MW188.27 g/mol
LogP0.67
Rot. Bonds1

About (1S,2S,4S)-1-methyl-4-propan-2-ylcyclohexane-1,2,4-triol

(1S,2S,4S)-1-methyl-4-propan-2-ylcyclohexane-1,2,4-triol (PubChem CID 5326310) has the molecular formula C10H20O3 and a molecular weight of 188.27 g/mol. Its IUPAC name is (1S,2S,4S)-1-methyl-4-propan-2-ylcyclohexane-1,2,4-triol.

Molecular Properties

Compound Name(1S,2S,4S)-1-methyl-4-propan-2-ylcyclohexane-1,2,4-triol
PubChem CID5326310
Molecular FormulaC10H20O3
Molecular Weight188.27 g/mol
Exact Mass188.14
IUPAC Name(1S,2S,4S)-1-methyl-4-propan-2-ylcyclohexane-1,2,4-triol
SMILESCC(C)[C@]1(O)CC[C@](C)(O)[C@@H](O)C1
InChIInChI=1S/C10H20O3/c1-7(2)10(13)5-4-9(3,12)8(11)6-10/h7-8,11-13H,4-6H2,1-3H3/t8-,9-,10-/m0/s1
InChIKeyRKROZYQLIWCOBD-GUBZILKMSA-N
XLogP0.67
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-1-methyl-4-propan-2-ylcyclohexane-1,2,4-triol?
The IUPAC name of (1S,2S,4S)-1-methyl-4-propan-2-ylcyclohexane-1,2,4-triol (CID 5326310) is (1S,2S,4S)-1-methyl-4-propan-2-ylcyclohexane-1,2,4-triol.
What is the SMILES notation for (1S,2S,4S)-1-methyl-4-propan-2-ylcyclohexane-1,2,4-triol?
The canonical SMILES for (1S,2S,4S)-1-methyl-4-propan-2-ylcyclohexane-1,2,4-triol is CC(C)[C@]1(O)CC[C@](C)(O)[C@@H](O)C1.
What is the InChIKey of (1S,2S,4S)-1-methyl-4-propan-2-ylcyclohexane-1,2,4-triol?
The InChIKey is RKROZYQLIWCOBD-GUBZILKMSA-N. The full InChI is InChI=1S/C10H20O3/c1-7(2)10(13)5-4-9(3,12)8(11)6-10/h7-8,11-13H,4-6H2,1-3H3/t8-,9-,10-/m0/s1.
What are the key properties of (1S,2S,4S)-1-methyl-4-propan-2-ylcyclohexane-1,2,4-triol?
(1S,2S,4S)-1-methyl-4-propan-2-ylcyclohexane-1,2,4-triol has a molecular weight of 188.27 g/mol, XLogP of 0.67, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-1-methyl-4-propan-2-ylcyclohexane-1,2,4-triol is sourced from PubChem (CID 5326310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).