5-phenylcyclohex-5-ene-1,1,2,2,4,4-hexol

C12H14O6 — CID 45116850

IUPAC5-phenylcyclohex-5-ene-1,1,2,2,4,4-hexol
SMILESOC1(O)CC(O)(O)C(O)(O)C=C1c1ccccc1
InChIInChI=1S/C12H14O6/c13-10(14)7-12(17,18)11(15,16)6-9(10)8-4-2-1-3-5-8/h1-6,13-18H,7H2
InChIKeyBQDFKGKKIRBGPX-UHFFFAOYSA-N
MW254.24 g/mol
LogP-1.48
Rot. Bonds1

About 5-phenylcyclohex-5-ene-1,1,2,2,4,4-hexol

5-phenylcyclohex-5-ene-1,1,2,2,4,4-hexol (PubChem CID 45116850) has the molecular formula C12H14O6 and a molecular weight of 254.24 g/mol. Its IUPAC name is 5-phenylcyclohex-5-ene-1,1,2,2,4,4-hexol.

Molecular Properties

Compound Name5-phenylcyclohex-5-ene-1,1,2,2,4,4-hexol
PubChem CID45116850
Molecular FormulaC12H14O6
Molecular Weight254.24 g/mol
Exact Mass254.08
IUPAC Name5-phenylcyclohex-5-ene-1,1,2,2,4,4-hexol
SMILESOC1(O)CC(O)(O)C(O)(O)C=C1c1ccccc1
InChIInChI=1S/C12H14O6/c13-10(14)7-12(17,18)11(15,16)6-9(10)8-4-2-1-3-5-8/h1-6,13-18H,7H2
InChIKeyBQDFKGKKIRBGPX-UHFFFAOYSA-N
XLogP-1.48
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.24
LogP ≤ 5-1.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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(3aR,6aR)-3a,6a-dimethyl-3,6-diphenyl-1,4-dihydropentalene
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Frequently Asked Questions

What is the IUPAC name of 5-phenylcyclohex-5-ene-1,1,2,2,4,4-hexol?
The IUPAC name of 5-phenylcyclohex-5-ene-1,1,2,2,4,4-hexol (CID 45116850) is 5-phenylcyclohex-5-ene-1,1,2,2,4,4-hexol.
What is the SMILES notation for 5-phenylcyclohex-5-ene-1,1,2,2,4,4-hexol?
The canonical SMILES for 5-phenylcyclohex-5-ene-1,1,2,2,4,4-hexol is OC1(O)CC(O)(O)C(O)(O)C=C1c1ccccc1.
What is the InChIKey of 5-phenylcyclohex-5-ene-1,1,2,2,4,4-hexol?
The InChIKey is BQDFKGKKIRBGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O6/c13-10(14)7-12(17,18)11(15,16)6-9(10)8-4-2-1-3-5-8/h1-6,13-18H,7H2.
What are the key properties of 5-phenylcyclohex-5-ene-1,1,2,2,4,4-hexol?
5-phenylcyclohex-5-ene-1,1,2,2,4,4-hexol has a molecular weight of 254.24 g/mol, XLogP of -1.48, 1 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenylcyclohex-5-ene-1,1,2,2,4,4-hexol is sourced from PubChem (CID 45116850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).