(2R,3R)-3-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-carbaldehyde

• ChemBase ID: 130148
• Molecular Formular: C35H26O8
• Molecular Mass: 574.57614
• Monoisotopic Mass: 574.16276779
• SMILES: O=Cc1ccc2O[C@@H](c3ccc(O)cc3)[C@H](c3cc(O)cc4c3[C@H](c3cc(O)cc(O)c3)[C@@H](c3ccc(O)cc3)O4)c2c1
• Canonical SMILES: O=Cc1ccc2c(c1)[C@@H](c1cc(O)cc3c1[C@H](c1cc(O)cc(c1)O)[C@H](O3)c1ccc(cc1)O)[C@@H](O2)c1ccc(cc1)O
• InChI: InChI=1S/C35H26O8/c36-17-18-1-10-29-27(11-18)32(35(42-29)20-4-8-23(38)9-5-20)28-15-26(41)16-30-33(28)31(21-12-24(39)14-25(40)13-21)34(43-30)19-2-6-22(37)7-3-19/h1-17,31-32,34-35,37-41H/t31-,32-,34+,35-/m0/s1
• InChIKey: DHTHKPNODOWMKF-VPIGGYNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-carbaldehyde
• IUPAC Traditional name: viniferal
• Synonyms: (-)-Viniferal; Viniferal

Database IDs

• CAS Number: 180413-42-7
• PubChem SID: 162224432
• PubChem CID: 57518718
• Chemspider ID: 26233612
• Wikipedia Title: Viniferal

CALCULATED PROPERTIES

• Acid pKa: 8.582279
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): 6.498033
• LogD (pH = 7.4): 6.4703884
• Log P: 6.49839
• Molar Refractivity: 159.7909 cm^3
• Polarizability: 60.707077 Å^3
• Polar Surface Area: 136.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false