7,12-dihydroxy-9-methoxy-2,2-dimethyl-10-(3-methylbut-2-en-1-yl)-2,6-dihydro-1,11-dioxatetracen-6-one

• ChemBase ID: 305538
• Molecular Formular: C24H24O6
• Molecular Mass: 408.44376
• Monoisotopic Mass: 408.15728849
• SMILES: c12c(c(c3c(c1)c(=O)c1c(o3)c(c(cc1O)OC)CC=C(C)C)O)OC(C=C2)(C)C
• Canonical SMILES: COc1cc(O)c2c(c1CC=C(C)C)oc1c(c2=O)cc2c(c1O)OC(C=C2)(C)C
• InChI: InChI=1S/C24H24O6/c1-12(2)6-7-14-17(28-5)11-16(25)18-19(26)15-10-13-8-9-24(3,4)30-21(13)20(27)23(15)29-22(14)18/h6,8-11,25,27H,7H2,1-5H3
• InChIKey: OCYZJBDJUYIHMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,12-dihydroxy-9-methoxy-2,2-dimethyl-10-(3-methylbut-2-en-1-yl)-2,6-dihydro-1,11-dioxatetracen-6-one
• IUPAC Traditional name: 7,12-dihydroxy-9-methoxy-2,2-dimethyl-10-(3-methylbut-2-en-1-yl)-1,11-dioxatetracen-6-one
• Synonyms: Nigrolineaxanthone V

Database IDs

• CAS Number: 864516-31-4

CALCULATED PROPERTIES

• Acid pKa: 8.033879
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.4727697
• LogD (pH = 7.4): 5.379571
• Log P: 5.4740286
• Molar Refractivity: 115.8775 cm^3
• Polarizability: 43.665825 Å^3
• Polar Surface Area: 85.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow powder