4-(5,9-dihydroxy-8-methoxy-2,2-dimethyl-6-oxo-2,3,4,6-tetrahydro-1,11-dioxatetracen-7-yl)-2-methylbutan-2-yl formate

• ChemBase ID: 305179
• Molecular Formular: C25H28O8
• Molecular Mass: 456.48502
• Monoisotopic Mass: 456.17841786
• SMILES: c12c(c(=O)c3c(o1)cc1c(c3O)CCC(O1)(C)C)c(c(c(c2)O)OC)CCC(C)(C)OC=O
• Canonical SMILES: O=COC(CCc1c(OC)c(O)cc2c1c(=O)c1c(o2)cc2c(c1O)CCC(O2)(C)C)(C)C
• InChI: InChI=1S/C25H28O8/c1-24(2,31-12-26)8-7-14-19-17(10-15(27)23(14)30-5)32-18-11-16-13(6-9-25(3,4)33-16)21(28)20(18)22(19)29/h10-12,27-28H,6-9H2,1-5H3
• InChIKey: FKNCBEGGZXHDGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5,9-dihydroxy-8-methoxy-2,2-dimethyl-6-oxo-2,3,4,6-tetrahydro-1,11-dioxatetracen-7-yl)-2-methylbutan-2-yl formate
• IUPAC Traditional name: 4-(5,9-dihydroxy-8-methoxy-2,2-dimethyl-6-oxo-3,4-dihydro-1,11-dioxatetracen-7-yl)-2-methylbutan-2-yl formate
• Synonyms: NPD; 3-Isomangostin hydrate formate

Database IDs

• CAS Number: 925705-36-8

CALCULATED PROPERTIES

• Acid pKa: 7.7798104
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.9219766
• LogD (pH = 7.4): 4.7679524
• Log P: 4.9242344
• Molar Refractivity: 120.562 cm^3
• Polarizability: 46.657326 Å^3
• Polar Surface Area: 111.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder