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

• ChemBase ID: 305473
• Molecular Formular: C23H26O7
• Molecular Mass: 414.44834
• Monoisotopic Mass: 414.16785317
• SMILES: c12c(c(=O)c3c(o1)cc1c(c3O)CCC(O1)(C)C)c(c(c(c2)O)O)CCC(C)(C)O
• Canonical SMILES: Oc1c(O)cc2c(c1CCC(O)(C)C)c(=O)c1c(o2)cc2c(c1O)CCC(O2)(C)C
• InChI: InChI=1S/C23H26O7/c1-22(2,28)7-5-12-17-15(9-13(24)19(12)25)29-16-10-14-11(6-8-23(3,4)30-14)20(26)18(16)21(17)27/h9-10,24-26,28H,5-8H2,1-4H3
• InChIKey: ODPJZFJTDFGSOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,8,9-trihydroxy-7-(3-hydroxy-3-methylbutyl)-2,2-dimethyl-2,3,4,6-tetrahydro-1,11-dioxatetracen-6-one
• IUPAC Traditional name: 5,8,9-trihydroxy-7-(3-hydroxy-3-methylbutyl)-2,2-dimethyl-3,4-dihydro-1,11-dioxatetracen-6-one
• Synonyms: NPD-N; 7-O-Demethyl-3-isomangostin hydrate

Database IDs

• CAS Number: N

CALCULATED PROPERTIES

• Acid pKa: 7.6299186
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 4.382728
• LogD (pH = 7.4): 4.1791553
• Log P: 4.385914
• Molar Refractivity: 111.4187 cm^3
• Polarizability: 42.6689 Å^3
• Polar Surface Area: 116.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder