6,13-dihydroxy-7,14-dimethoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione

• ChemBase ID: 304447
• Molecular Formular: C16H10O8
• Molecular Mass: 330.2458
• Monoisotopic Mass: 330.03756728
• SMILES: c1(c(cc2c3c1oc(=O)c1c3c(oc2=O)c(c(c1)O)OC)O)OC
• Canonical SMILES: COc1c(O)cc2c3c1oc(=O)c1c3c(oc2=O)c(c(c1)O)OC
• InChI: InChI=1S/C16H10O8/c1-21-11-7(17)3-5-9-10-6(15(19)23-13(9)11)4-8(18)12(22-2)14(10)24-16(5)20/h3-4,17-18H,1-2H3
• InChIKey: KLAGYIBJNXLDTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,13-dihydroxy-7,14-dimethoxy-2,9-dioxatetracyclo[6.6.2.0^4,^1^6.0^1^1,^1^5]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione
• IUPAC Traditional name: 6,13-dihydroxy-7,14-dimethoxy-2,9-dioxatetracyclo[6.6.2.0^4,^1^6.0^1^1,^1^5]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione
• Synonyms: 3,3'-Di-O-methylellagic acid; 3,8-Di-O-methylellagic acid

Database IDs

• CAS Number: 2239-88-5

CALCULATED PROPERTIES

• Acid pKa: 5.8790936
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.1466932
• LogD (pH = 7.4): -1.0005734
• Log P: 1.3077105
• Molar Refractivity: 79.5722 cm^3
• Polarizability: 31.301579 Å^3
• Polar Surface Area: 111.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder

Product Information

• Purity: 98.5