(1R,3S)-4-methyl-1-propan-2-ylcyclohex-4-ene-1,3-diol

C10H18O2 — CID 11789644

IUPAC(1R,3S)-4-methyl-1-propan-2-ylcyclohex-4-ene-1,3-diol
SMILESCC1=CC[C@](O)(C(C)C)C[C@@H]1O
InChIInChI=1S/C10H18O2/c1-7(2)10(12)5-4-8(3)9(11)6-10/h4,7,9,11-12H,5-6H2,1-3H3/t9-,10+/m0/s1
InChIKeyMQTSOTIFLOKJLU-VHSXEESVSA-N
MW170.25 g/mol
LogP1.47
Rot. Bonds1

About (1R,3S)-4-methyl-1-propan-2-ylcyclohex-4-ene-1,3-diol

(1R,3S)-4-methyl-1-propan-2-ylcyclohex-4-ene-1,3-diol (PubChem CID 11789644) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is (1R,3S)-4-methyl-1-propan-2-ylcyclohex-4-ene-1,3-diol.

Molecular Properties

Compound Name(1R,3S)-4-methyl-1-propan-2-ylcyclohex-4-ene-1,3-diol
PubChem CID11789644
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name(1R,3S)-4-methyl-1-propan-2-ylcyclohex-4-ene-1,3-diol
SMILESCC1=CC[C@](O)(C(C)C)C[C@@H]1O
InChIInChI=1S/C10H18O2/c1-7(2)10(12)5-4-8(3)9(11)6-10/h4,7,9,11-12H,5-6H2,1-3H3/t9-,10+/m0/s1
InChIKeyMQTSOTIFLOKJLU-VHSXEESVSA-N
XLogP1.47
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Carveol
CID 7438
Sobrerol
CID 91463
Carveol, trans-(-)-
CID 94221
Carveol, cis-(-)-
CID 330573
p-Menth-1-en-3-ol
CID 10282
(+)-cis-Carveol
CID 443177
3-Methyl-6-(1-methylethenyl)-2-cyclohexen-1-ol
CID 527822
cis-Piperitol
CID 85567
(+)-trans-Carveol
CID 443178
(1S,6S)-3-methyl-6-(propan-2-yl)cyclohex-2-en-1-ol
CID 12314336
trans-Sobrerol
CID 854498
2-Cyclohexen-1-ol, 3-methyl-6-(1-methylethyl)-, (1R,6R)-rel-
CID 85568

Frequently Asked Questions

What is the IUPAC name of (1R,3S)-4-methyl-1-propan-2-ylcyclohex-4-ene-1,3-diol?
The IUPAC name of (1R,3S)-4-methyl-1-propan-2-ylcyclohex-4-ene-1,3-diol (CID 11789644) is (1R,3S)-4-methyl-1-propan-2-ylcyclohex-4-ene-1,3-diol.
What is the SMILES notation for (1R,3S)-4-methyl-1-propan-2-ylcyclohex-4-ene-1,3-diol?
The canonical SMILES for (1R,3S)-4-methyl-1-propan-2-ylcyclohex-4-ene-1,3-diol is CC1=CC[C@](O)(C(C)C)C[C@@H]1O.
What is the InChIKey of (1R,3S)-4-methyl-1-propan-2-ylcyclohex-4-ene-1,3-diol?
The InChIKey is MQTSOTIFLOKJLU-VHSXEESVSA-N. The full InChI is InChI=1S/C10H18O2/c1-7(2)10(12)5-4-8(3)9(11)6-10/h4,7,9,11-12H,5-6H2,1-3H3/t9-,10+/m0/s1.
What are the key properties of (1R,3S)-4-methyl-1-propan-2-ylcyclohex-4-ene-1,3-diol?
(1R,3S)-4-methyl-1-propan-2-ylcyclohex-4-ene-1,3-diol has a molecular weight of 170.25 g/mol, XLogP of 1.47, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-4-methyl-1-propan-2-ylcyclohex-4-ene-1,3-diol is sourced from PubChem (CID 11789644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).