(1S,4R)-2,6,6-trimethylcyclohex-2-ene-1,4-diol

C9H16O2 — CID 10877364

IUPAC(1S,4R)-2,6,6-trimethylcyclohex-2-ene-1,4-diol
SMILESCC1=C[C@H](O)CC(C)(C)[C@@H]1O
InChIInChI=1S/C9H16O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4,7-8,10-11H,5H2,1-3H3/t7-,8+/m0/s1
InChIKeyGVYFIMKMHDHRLF-JGVFFNPUSA-N
MW156.22 g/mol
LogP1.08
Rot. Bonds

About (1S,4R)-2,6,6-trimethylcyclohex-2-ene-1,4-diol

(1S,4R)-2,6,6-trimethylcyclohex-2-ene-1,4-diol (PubChem CID 10877364) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is (1S,4R)-2,6,6-trimethylcyclohex-2-ene-1,4-diol.

Molecular Properties

Compound Name(1S,4R)-2,6,6-trimethylcyclohex-2-ene-1,4-diol
PubChem CID10877364
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name(1S,4R)-2,6,6-trimethylcyclohex-2-ene-1,4-diol
SMILESCC1=C[C@H](O)CC(C)(C)[C@@H]1O
InChIInChI=1S/C9H16O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4,7-8,10-11H,5H2,1-3H3/t7-,8+/m0/s1
InChIKeyGVYFIMKMHDHRLF-JGVFFNPUSA-N
XLogP1.08
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.08
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
Carveol, trans-(-)-
CID 94221
Carveol, cis-(-)-
CID 330573
Sobrerol
CID 91463
p-Menth-1-en-3-ol
CID 10282
(+)-cis-Carveol
CID 443177
cis-Piperitol
CID 85567
Isophorol
CID 79016
(+)-trans-Carveol
CID 443178
(1S,6S)-3-methyl-6-(propan-2-yl)cyclohex-2-en-1-ol
CID 12314336
3-Methyl-6-(1-methylethenyl)-2-cyclohexen-1-ol
CID 527822
trans-Sobrerol
CID 854498

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-2,6,6-trimethylcyclohex-2-ene-1,4-diol?
The IUPAC name of (1S,4R)-2,6,6-trimethylcyclohex-2-ene-1,4-diol (CID 10877364) is (1S,4R)-2,6,6-trimethylcyclohex-2-ene-1,4-diol.
What is the SMILES notation for (1S,4R)-2,6,6-trimethylcyclohex-2-ene-1,4-diol?
The canonical SMILES for (1S,4R)-2,6,6-trimethylcyclohex-2-ene-1,4-diol is CC1=C[C@H](O)CC(C)(C)[C@@H]1O.
What is the InChIKey of (1S,4R)-2,6,6-trimethylcyclohex-2-ene-1,4-diol?
The InChIKey is GVYFIMKMHDHRLF-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H16O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4,7-8,10-11H,5H2,1-3H3/t7-,8+/m0/s1.
What are the key properties of (1S,4R)-2,6,6-trimethylcyclohex-2-ene-1,4-diol?
(1S,4R)-2,6,6-trimethylcyclohex-2-ene-1,4-diol has a molecular weight of 156.22 g/mol, XLogP of 1.08, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-2,6,6-trimethylcyclohex-2-ene-1,4-diol is sourced from PubChem (CID 10877364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).