(3'E)-8a-hydroxy-2-phenyl-3'-(phenylmethylidene)-octahydrospiro[1-benzopyran-3,1'-cyclopentane]-2'-one

• ChemBase ID: 181467
• Molecular Formular: C26H28O3
• Molecular Mass: 388.49872
• Monoisotopic Mass: 388.20384476
• SMILES: C12(C(=O)/C(=C/c3ccccc3)/CC2)C(OC2(C(C1)CCCC2)O)c1ccccc1
• Canonical SMILES: O=C1/C(=C/c2ccccc2)/CCC21CC1CCCCC1(OC2c1ccccc1)O
• InChI: InChI=1S/C26H28O3/c27-23-21(17-19-9-3-1-4-10-19)14-16-25(23)18-22-13-7-8-15-26(22,28)29-24(25)20-11-5-2-6-12-20/h1-6,9-12,17,22,24,28H,7-8,13-16,18H2/b21-17+
• InChIKey: NKLXMIJMKFCEFM-HEHNFIMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'E)-8a-hydroxy-2-phenyl-3'-(phenylmethylidene)-octahydrospiro[1-benzopyran-3,1'-cyclopentane]-2'-one
• IUPAC Traditional name: (3'E)-8a-hydroxy-2-phenyl-3'-(phenylmethylidene)-hexahydro-2H-spiro[1-benzopyran-3,1'-cyclopentane]-2'-one

Database IDs

• PubChem SID: 164237377
• PubChem CID: 6156911

CALCULATED PROPERTIES

• Acid pKa: 11.836404
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.0668807
• LogD (pH = 7.4): 6.066865
• Log P: 6.0668807
• Molar Refractivity: 114.3925 cm^3
• Polarizability: 44.74511 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds