7,10-dihydroxy-12-methoxy-2,2-dimethyl-2,3,4,6-tetrahydro-1,11-dioxatetracen-6-one

• ChemBase ID: 304960
• Molecular Formular: C19H18O6
• Molecular Mass: 342.34262
• Monoisotopic Mass: 342.1103383
• SMILES: c12c(c(=O)c3c(o1)c(ccc3O)O)cc1c(c2OC)OC(CC1)(C)C
• Canonical SMILES: COc1c2OC(C)(C)CCc2cc2c1oc1c(O)ccc(c1c2=O)O
• InChI: InChI=1S/C19H18O6/c1-19(2)7-6-9-8-10-14(22)13-11(20)4-5-12(21)17(13)24-16(10)18(23-3)15(9)25-19/h4-5,8,20-21H,6-7H2,1-3H3
• InChIKey: AWSPLWUUTQJIOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,10-dihydroxy-12-methoxy-2,2-dimethyl-2,3,4,6-tetrahydro-1,11-dioxatetracen-6-one
• IUPAC Traditional name: 7,10-dihydroxy-12-methoxy-2,2-dimethyl-3,4-dihydro-1,11-dioxatetracen-6-one
• Synonyms: NPD; Garcinexanthone A

Database IDs

• CAS Number: 1107620-67-6

CALCULATED PROPERTIES

• Acid pKa: 8.296838
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.868088
• LogD (pH = 7.4): 3.8172386
• Log P: 3.8687758
• Molar Refractivity: 90.6721 cm^3
• Polarizability: 34.82756 Å^3
• Polar Surface Area: 85.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder