3,5,9-trihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-2,3,4,6-tetrahydro-1,11-dioxatetracen-6-one

• ChemBase ID: 305524
• Molecular Formular: C24H26O7
• Molecular Mass: 426.45904
• Monoisotopic Mass: 426.16785317
• SMILES: c12c(oc3c(c1=O)c(c1c(c3)OC(C(C1)O)(C)C)O)cc(c(c2CC=C(C)C)OC)O
• Canonical SMILES: COc1c(O)cc2c(c1CC=C(C)C)c(=O)c1c(o2)cc2c(c1O)CC(C(O2)(C)C)O
• InChI: InChI=1S/C24H26O7/c1-11(2)6-7-12-19-16(9-14(25)23(12)29-5)30-17-10-15-13(21(27)20(17)22(19)28)8-18(26)24(3,4)31-15/h6,9-10,18,25-27H,7-8H2,1-5H3
• InChIKey: KCMPFWGUVNEDHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5,9-trihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-2,3,4,6-tetrahydro-1,11-dioxatetracen-6-one
• IUPAC Traditional name: 3,5,9-trihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-3,4-dihydro-1,11-dioxatetracen-6-one
• Synonyms: Mangostanol

Database IDs

• CAS Number: 184587-72-2

CALCULATED PROPERTIES

• Acid pKa: 7.751816
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 4.5200315
• LogD (pH = 7.4): 4.355665
• Log P: 4.5224395
• Molar Refractivity: 116.2764 cm^3
• Polarizability: 44.39753 Å^3
• Polar Surface Area: 105.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow oil