(6S,7S,8R)-6,8-bis(2,4-dihydroxyphenyl)-7-(3,5-dihydroxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3-diol

• ChemBase ID: 304176
• Molecular Formular: C28H24O8
• Molecular Mass: 488.48536
• Monoisotopic Mass: 488.14711773
• SMILES: c1c(c(ccc1O)[C@@H]1c2c(C[C@@H]([C@@H]1c1cc(cc(c1)O)O)c1c(cc(cc1)O)O)cc(cc2O)O)O
• Canonical SMILES: Oc1ccc(c(c1)O)[C@H]1Cc2cc(O)cc(c2[C@H]([C@H]1c1cc(O)cc(c1)O)c1ccc(cc1O)O)O
• InChI: InChI=1S/C28H24O8/c29-15-1-3-20(23(34)10-15)22-8-14-7-19(33)12-25(36)27(14)28(21-4-2-16(30)11-24(21)35)26(22)13-5-17(31)9-18(32)6-13/h1-7,9-12,22,26,28-36H,8H2/t22-,26+,28+/m1/s1
• InChIKey: QQGGCAFWTCETPD-ZEZZXZOMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6S,7S,8R)-6,8-bis(2,4-dihydroxyphenyl)-7-(3,5-dihydroxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3-diol
• IUPAC Traditional name: (6S,7S,8R)-6,8-bis(2,4-dihydroxyphenyl)-7-(3,5-dihydroxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3-diol
• Synonyms: Alboctalol

Database IDs

• CAS Number: 62394-00-7

CALCULATED PROPERTIES

• Acid pKa: 8.828458
• H Acceptors: 8
• H Donor: 8
• LogD (pH = 5.5): 5.259244
• LogD (pH = 7.4): 5.243426
• Log P: 5.2594466
• Molar Refractivity: 133.3182 cm^3
• Polarizability: 50.298477 Å^3
• Polar Surface Area: 161.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder