2-[2,4,6-trihydroxy-3-(2,4,6-trihydroxyphenyl)phenyl]-4-(2,4,6-trihydroxyphenyl)benzene-1,3,5-triol

• ChemBase ID: 129788
• Molecular Formular: C24H18O12
• Molecular Mass: 498.39252
• Monoisotopic Mass: 498.07982602
• SMILES: Oc1cc(O)cc(O)c1c1c(O)c(c(O)cc1O)c1c(O)c(c(cc1O)O)c1c(O)cc(O)cc1O
• Canonical SMILES: Oc1cc(O)c(c(c1)O)c1c(O)cc(c(c1O)c1c(O)cc(c(c1O)c1c(O)cc(cc1O)O)O)O
• InChI: InChI=1S/C24H18O12/c25-7-1-9(27)17(10(28)2-7)19-13(31)5-15(33)21(23(19)35)22-16(34)6-14(32)20(24(22)36)18-11(29)3-8(26)4-12(18)30/h1-6,25-36H
• InChIKey: OZBVFMWAUXWMKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2,4,6-trihydroxy-3-(2,4,6-trihydroxyphenyl)phenyl]-4-(2,4,6-trihydroxyphenyl)benzene-1,3,5-triol
• IUPAC Traditional name: 2-[2,4,6-trihydroxy-3-(2,4,6-trihydroxyphenyl)phenyl]-4-(2,4,6-trihydroxyphenyl)benzene-1,3,5-triol
• Synonyms: Tetrafucol-A; Tetrafucol A

Database IDs

• PubChem SID: 162224076
• PubChem CID: 71308278
• Wikipedia Title: Tetrafucol_A

CALCULATED PROPERTIES

• Acid pKa: 7.9782705
• H Acceptors: 12
• H Donor: 12
• LogD (pH = 5.5): 3.270706
• LogD (pH = 7.4): 3.1650348
• Log P: 3.272138
• Molar Refractivity: 125.2374 cm^3
• Polarizability: 50.469215 Å^3
• Polar Surface Area: 242.76 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false