(3'E,8aR)-8a-hydroxy-2-(4-methoxyphenyl)-3'-[(4-methoxyphenyl)methylidene]-octahydrospiro[1-benzopyran-3,1'-cyclopentane]-2'-one

• ChemBase ID: 185843
• Molecular Formular: C28H32O5
• Molecular Mass: 448.55068
• Monoisotopic Mass: 448.22497412
• SMILES: C12(C(=O)/C(=C/c3ccc(cc3)OC)/CC2)C(O[C@]2(C(C1)CCCC2)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/1\CCC2(C1=O)CC1CCCC[C@]1(OC2c1ccc(cc1)OC)O
• InChI: InChI=1S/C28H32O5/c1-31-23-10-6-19(7-11-23)17-21-14-16-27(25(21)29)18-22-5-3-4-15-28(22,30)33-26(27)20-8-12-24(32-2)13-9-20/h6-13,17,22,26,30H,3-5,14-16,18H2,1-2H3/b21-17+/t22?,26?,27?,28-/m1/s1
• InChIKey: LHZZMHLXKOFUGQ-FWCXZSEWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'E,8aR)-8a-hydroxy-2-(4-methoxyphenyl)-3'-[(4-methoxyphenyl)methylidene]-octahydrospiro[1-benzopyran-3,1'-cyclopentane]-2'-one
• IUPAC Traditional name: (3'E,8aR)-8a-hydroxy-2-(4-methoxyphenyl)-3'-[(4-methoxyphenyl)methylidene]-hexahydro-2H-spiro[1-benzopyran-3,1'-cyclopentane]-2'-one

Database IDs

• PubChem SID: 164241753
• PubChem CID: 16396392

CALCULATED PROPERTIES

• Acid pKa: 11.836404
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.7515383
• LogD (pH = 7.4): 5.7515225
• Log P: 5.7515383
• Molar Refractivity: 127.3189 cm^3
• Polarizability: 49.761364 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds