(1R,2S,3R)-1,3,5-trimethylcyclohex-4-ene-1,2-diol

C9H16O2 — CID 11263635

IUPAC(1R,2S,3R)-1,3,5-trimethylcyclohex-4-ene-1,2-diol
SMILESCC1=C[C@@H](C)[C@H](O)[C@](C)(O)C1
InChIInChI=1S/C9H16O2/c1-6-4-7(2)8(10)9(3,11)5-6/h4,7-8,10-11H,5H2,1-3H3/t7-,8+,9-/m1/s1
InChIKeyLMHHTBPPFYCAEK-HRDYMLBCSA-N
MW156.22 g/mol
LogP1.08
Rot. Bonds

About (1R,2S,3R)-1,3,5-trimethylcyclohex-4-ene-1,2-diol

(1R,2S,3R)-1,3,5-trimethylcyclohex-4-ene-1,2-diol (PubChem CID 11263635) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is (1R,2S,3R)-1,3,5-trimethylcyclohex-4-ene-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R)-1,3,5-trimethylcyclohex-4-ene-1,2-diol
PubChem CID11263635
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name(1R,2S,3R)-1,3,5-trimethylcyclohex-4-ene-1,2-diol
SMILESCC1=C[C@@H](C)[C@H](O)[C@](C)(O)C1
InChIInChI=1S/C9H16O2/c1-6-4-7(2)8(10)9(3,11)5-6/h4,7-8,10-11H,5H2,1-3H3/t7-,8+,9-/m1/s1
InChIKeyLMHHTBPPFYCAEK-HRDYMLBCSA-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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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R)-1,3,5-trimethylcyclohex-4-ene-1,2-diol?
The IUPAC name of (1R,2S,3R)-1,3,5-trimethylcyclohex-4-ene-1,2-diol (CID 11263635) is (1R,2S,3R)-1,3,5-trimethylcyclohex-4-ene-1,2-diol.
What is the SMILES notation for (1R,2S,3R)-1,3,5-trimethylcyclohex-4-ene-1,2-diol?
The canonical SMILES for (1R,2S,3R)-1,3,5-trimethylcyclohex-4-ene-1,2-diol is CC1=C[C@@H](C)[C@H](O)[C@](C)(O)C1.
What is the InChIKey of (1R,2S,3R)-1,3,5-trimethylcyclohex-4-ene-1,2-diol?
The InChIKey is LMHHTBPPFYCAEK-HRDYMLBCSA-N. The full InChI is InChI=1S/C9H16O2/c1-6-4-7(2)8(10)9(3,11)5-6/h4,7-8,10-11H,5H2,1-3H3/t7-,8+,9-/m1/s1.
What are the key properties of (1R,2S,3R)-1,3,5-trimethylcyclohex-4-ene-1,2-diol?
(1R,2S,3R)-1,3,5-trimethylcyclohex-4-ene-1,2-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 (1R,2S,3R)-1,3,5-trimethylcyclohex-4-ene-1,2-diol is sourced from PubChem (CID 11263635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).