5,9-dihydroxy-7-(3-hydroxy-3-methylbutyl)-8-methoxy-2,2-dimethyl-2,3,4,6-tetrahydro-1,11-dioxatetracen-6-one

• ChemBase ID: 305174
• Molecular Formular: C24H28O7
• Molecular Mass: 428.47492
• Monoisotopic Mass: 428.18350324
• SMILES: c12c(c(=O)c3c(o1)cc1c(c3O)CCC(O1)(C)C)c(c(c(c2)O)OC)CCC(C)(C)O
• Canonical SMILES: COc1c(O)cc2c(c1CCC(O)(C)C)c(=O)c1c(o2)cc2c(c1O)CCC(O2)(C)C
• InChI: InChI=1S/C24H28O7/c1-23(2,28)8-6-13-18-16(10-14(25)22(13)29-5)30-17-11-15-12(7-9-24(3,4)31-15)20(26)19(17)21(18)27/h10-11,25-26,28H,6-9H2,1-5H3
• InChIKey: REZOIULTUMSCRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 26063-96-7

CALCULATED PROPERTIES

• Acid pKa: 7.925142
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 4.530191
• LogD (pH = 7.4): 4.414785
• Log P: 4.531808
• Molar Refractivity: 115.901 cm^3
• Polarizability: 44.57348 Å^3
• Polar Surface Area: 105.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder