7,9,12-trihydroxy-2,2-dimethyl-2,6-dihydro-1,11-dioxatetracen-6-one

• ChemBase ID: 305532
• Molecular Formular: C18H14O6
• Molecular Mass: 326.30016
• Monoisotopic Mass: 326.07903817
• SMILES: c12c(c(c3c(c1)c(=O)c1c(o3)cc(cc1O)O)O)OC(C=C2)(C)C
• Canonical SMILES: Oc1cc(O)c2c(c1)oc1c(c2=O)cc2c(c1O)OC(C=C2)(C)C
• InChI: InChI=1S/C18H14O6/c1-18(2)4-3-8-5-10-14(21)13-11(20)6-9(19)7-12(13)23-17(10)15(22)16(8)24-18/h3-7,19-20,22H,1-2H3
• InChIKey: WBKWHYDUDXOZIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,9,12-trihydroxy-2,2-dimethyl-2,6-dihydro-1,11-dioxatetracen-6-one
• IUPAC Traditional name: 7,9,12-trihydroxy-2,2-dimethyl-1,11-dioxatetracen-6-one
• Synonyms: O-Demethylforbexanthone

Database IDs

• CAS Number: 92609-77-3

CALCULATED PROPERTIES

• Acid pKa: 7.485998
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.595133
• LogD (pH = 7.4): 3.3216777
• Log P: 3.5995677
• Molar Refractivity: 87.1524 cm^3
• Polarizability: 32.822067 Å^3
• Polar Surface Area: 96.22 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder