(1R,2S,3S,9S,10R,17R)-2-(3,5-dihydroxyphenyl)-3,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol

• ChemBase ID: 304133
• Molecular Formular: C42H32O9
• Molecular Mass: 680.69808
• Monoisotopic Mass: 680.2046326
• SMILES: c12c3cc(c4c1[C@H]([C@@H]([C@H]4c1ccc(cc1)O)c1cc(cc(c1)O)O)[C@@H](c1c([C@H]2[C@H](O3)c2ccc(cc2)O)cc(cc1O)O)c1ccc(cc1)O)O
• Canonical SMILES: Oc1ccc(cc1)[C@@H]1c2c(O)cc(cc2[C@@H]2c3c4[C@@H]1[C@H](c1cc(O)cc(c1)O)[C@H](c4c(cc3O[C@@H]2c1ccc(cc1)O)O)c1ccc(cc1)O)O
• InChI: InChI=1S/C42H32O9/c43-23-7-1-19(2-8-23)33-35(22-13-26(46)15-27(47)14-22)40-34(20-3-9-24(44)10-4-20)36-29(16-28(48)17-30(36)49)37-39-32(18-31(50)38(33)41(39)40)51-42(37)21-5-11-25(45)12-6-21/h1-18,33-35,37,40,42-50H/t33-,34-,35-,37-,40+,42-/m1/s1
• InChIKey: QDEHKEFWCRAFDN-MOTQTELBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,3S,9S,10R,17R)-2-(3,5-dihydroxyphenyl)-3,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.0^4,^1^8.0^7,^1^9.0^1^1,^1^6]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol
• IUPAC Traditional name: (1R,2S,3S,9S,10R,17R)-2-(3,5-dihydroxyphenyl)-3,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.0^4,^1^8.0^7,^1^9.0^1^1,^1^6]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol
• Synonyms: Viniferol D

Database IDs

• CAS Number: 625096-18-6

CALCULATED PROPERTIES

• Acid pKa: 8.795629
• H Acceptors: 9
• H Donor: 8
• LogD (pH = 5.5): 7.87204
• LogD (pH = 7.4): 7.8549743
• Log P: 7.872258
• Molar Refractivity: 190.526 cm^3
• Polarizability: 72.26663 Å^3
• Polar Surface Area: 171.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder