(6R,9R,10S)-9-{[(1E)-3,4-dimethoxy-2,5-dioxocyclopent-3-en-1-ylidene](methoxy)methyl}-2,3,8-trimethoxy-6,10-diphenylspiro[4.5]deca-2,7-diene-1,4-dione

• ChemBase ID: 305658
• Molecular Formular: C34H32O10
• Molecular Mass: 600.61188
• Monoisotopic Mass: 600.19954722
• SMILES: [C@H]1(C2([C@H](c3ccccc3)[C@H](C(=C1)OC)/C(=C/1\C(=O)C(=C(C1=O)OC)OC)/OC)C(=O)C(=C(C2=O)OC)OC)c1ccccc1
• Canonical SMILES: CO/C(=C/1\C(=O)C(=C(C1=O)OC)OC)/[C@H]1C(=C[C@@H](C2([C@@H]1c1ccccc1)C(=O)C(=C(C2=O)OC)OC)c1ccccc1)OC
• InChI: InChI=1S/C34H32O10/c1-39-21-17-20(18-13-9-7-10-14-18)34(32(37)30(43-5)31(44-6)33(34)38)24(19-15-11-8-12-16-19)22(21)27(40-2)23-25(35)28(41-3)29(42-4)26(23)36/h7-17,20,22,24H,1-6H3/t20-,22+,24-/m1/s1
• InChIKey: LCIXMPUYUMOMIA-JCTONOIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6R,9R,10S)-9-{[(1E)-3,4-dimethoxy-2,5-dioxocyclopent-3-en-1-ylidene](methoxy)methyl}-2,3,8-trimethoxy-6,10-diphenylspiro[4.5]deca-2,7-diene-1,4-dione
• IUPAC Traditional name: (6R,9R,10S)-9-{[(1E)-3,4-dimethoxy-2,5-dioxocyclopent-3-en-1-ylidene](methoxy)methyl}-2,3,8-trimethoxy-6,10-diphenylspiro[4.5]deca-2,7-diene-1,4-dione
• Synonyms: Bi-linderone

Database IDs

• CAS Number: 1227375-09-8

CALCULATED PROPERTIES

• H Acceptors: 10
• H Donor: 0
• LogD (pH = 5.5): 2.7569609
• LogD (pH = 7.4): 2.7569609
• Log P: 2.7569609
• Molar Refractivity: 166.1887 cm^3
• Polarizability: 61.77713 Å^3
• Polar Surface Area: 123.66 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow powder