2-[(1R,5R,6S)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol

• ChemBase ID: 306155
• Molecular Formular: C34H28O9
• Molecular Mass: 580.58072
• Monoisotopic Mass: 580.17333248
• SMILES: c1(c([C@H]2[C@@H](C(=O)c3c(cc(cc3)O)O)[C@H](c3ccc(cc3O)O)CC(=C2)C)c(cc(c1)c1oc2cc(ccc2c1)O)O)O
• Canonical SMILES: Oc1ccc(c(c1)O)[C@@H]1CC(=C[C@H]([C@H]1C(=O)c1ccc(cc1O)O)c1c(O)cc(cc1O)c1cc2c(o1)cc(cc2)O)C
• InChI: InChI=1S/C34H28O9/c1-16-8-24(22-6-4-19(35)13-26(22)38)32(34(42)23-7-5-20(36)14-27(23)39)25(9-16)33-28(40)10-18(11-29(33)41)30-12-17-2-3-21(37)15-31(17)43-30/h2-7,9-15,24-25,32,35-41H,8H2,1H3/t24-,25+,32-/m0/s1
• InChIKey: WTGKDESIYCVAOP-UNTHUGQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,5R,6S)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol
• IUPAC Traditional name: mulberrofuran C
• Synonyms: Mulberrofuran C

Database IDs

• CAS Number: 77996-04-4

CALCULATED PROPERTIES

• Acid pKa: 7.740305
• H Acceptors: 8
• H Donor: 7
• LogD (pH = 5.5): 6.6163983
• LogD (pH = 7.4): 6.444561
• Log P: 6.618874
• Molar Refractivity: 160.0699 cm^3
• Polarizability: 62.881786 Å^3
• Polar Surface Area: 171.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder