1,3,6,7-tetrahydroxy-2,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one

• ChemBase ID: 305166
• Molecular Formular: C23H24O6
• Molecular Mass: 396.43306
• Monoisotopic Mass: 396.15728849
• SMILES: c12c(c(=O)c3c(o1)cc(c(c3O)CC=C(C)C)O)c(c(c(c2)O)O)CC=C(C)C
• Canonical SMILES: CC(=CCc1c(O)cc2c(c1O)c(=O)c1c(o2)cc(c(c1CC=C(C)C)O)O)C
• InChI: InChI=1S/C23H24O6/c1-11(2)5-7-13-15(24)9-18-20(22(13)27)23(28)19-14(8-6-12(3)4)21(26)16(25)10-17(19)29-18/h5-6,9-10,24-27H,7-8H2,1-4H3
• InChIKey: VEZXFTKZUMARDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,6,7-tetrahydroxy-2,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one
• IUPAC Traditional name: 1,3,6,7-tetrahydroxy-2,8-bis(3-methylbut-2-en-1-yl)xanthen-9-one
• Synonyms: Normangostin; gamma-Mangostin

Database IDs

• CAS Number: 31271-07-5

CALCULATED PROPERTIES

• Acid pKa: 7.118299
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 5.842198
• LogD (pH = 7.4): 5.2751074
• Log P: 5.852513
• Molar Refractivity: 113.2255 cm^3
• Polarizability: 42.332973 Å^3
• Polar Surface Area: 107.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow powder