5-hydroxy-3-(propan-2-ylidene)-7-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]-2,3-dihydro-1-benzofuran-2-one

• ChemBase ID: 305394
• Molecular Formular: C31H42O3
• Molecular Mass: 462.66338
• Monoisotopic Mass: 462.3133952
• SMILES: c1(cc2c(c(c1)C/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)OC(=O)C2=C(C)C)O
• Canonical SMILES: C/C(=C\CC/C(=C/Cc1cc(O)cc2c1OC(=O)C2=C(C)C)/C)/CC/C=C(/CCC=C(C)C)\C
• InChI: InChI=1S/C31H42O3/c1-21(2)11-8-12-23(5)13-9-14-24(6)15-10-16-25(7)17-18-26-19-27(32)20-28-29(22(3)4)31(33)34-30(26)28/h11,13,15,17,19-20,32H,8-10,12,14,16,18H2,1-7H3/b23-13+,24-15+,25-17+
• InChIKey: LPJLAXYRFCLYIG-HBKYZHKXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-3-(propan-2-ylidene)-7-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]-2,3-dihydro-1-benzofuran-2-one
• IUPAC Traditional name: 5-hydroxy-3-(propan-2-ylidene)-7-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]-1-benzofuran-2-one
• Synonyms: Rhuscholide A

Database IDs

• CAS Number: 944804-58-4

CALCULATED PROPERTIES

• Acid pKa: 9.126444
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 9.299014
• LogD (pH = 7.4): 9.291088
• Log P: 9.299116
• Molar Refractivity: 147.8192 cm^3
• Polarizability: 55.907818 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder