2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3,4,6,8-tetrahydroxy-1-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one

• ChemBase ID: 304822
• Molecular Formular: C28H32O6
• Molecular Mass: 464.55008
• Monoisotopic Mass: 464.21988874
• SMILES: c12c(c(=O)c3c(o1)cc(cc3O)O)c(c(c(c2O)O)C/C=C(/CCC=C(C)C)\C)CC=C(C)C
• Canonical SMILES: C/C(=C\Cc1c(O)c(O)c2c(c1CC=C(C)C)c(=O)c1c(o2)cc(cc1O)O)/CCC=C(C)C
• InChI: InChI=1S/C28H32O6/c1-15(2)7-6-8-17(5)10-12-20-19(11-9-16(3)4)23-26(32)24-21(30)13-18(29)14-22(24)34-28(23)27(33)25(20)31/h7,9-10,13-14,29-31,33H,6,8,11-12H2,1-5H3/b17-10+
• InChIKey: BRKFTRQHPIQVNO-LICLKQGHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3,4,6,8-tetrahydroxy-1-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one
• IUPAC Traditional name: 2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3,4,6,8-tetrahydroxy-1-(3-methylbut-2-en-1-yl)xanthen-9-one
• Synonyms: Garciniaxanthone E

Database IDs

• CAS Number: 173294-74-1

CALCULATED PROPERTIES

• Acid pKa: 7.1244345
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 7.50206
• LogD (pH = 7.4): 6.94688
• Log P: 7.512227
• Molar Refractivity: 137.0281 cm^3
• Polarizability: 51.295242 Å^3
• Polar Surface Area: 107.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow powder