13-hydroxy-6,7,14-trimethoxy-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: 304454
• Molecular Formular: C17H12O8
• Molecular Mass: 344.27238
• Monoisotopic Mass: 344.05321734
• SMILES: c1(c(cc2c3c1oc(=O)c1c3c(oc2=O)c(c(c1)OC)OC)O)OC
• Canonical SMILES: COc1c(OC)cc2c3c1oc(=O)c1c3c(oc2=O)c(c(c1)O)OC
• InChI: InChI=1S/C17H12O8/c1-21-9-5-7-11-10-6(16(19)25-15(11)13(9)23-3)4-8(18)12(22-2)14(10)24-17(7)20/h4-5,18H,1-3H3
• InChIKey: LXEQIOGTMDLLEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-hydroxy-6,7,14-trimethoxy-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: 13-hydroxy-6,7,14-trimethoxy-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: 2,3,8-Tri-O-methylellagic acid

Database IDs

• CAS Number: 1617-49-8

CALCULATED PROPERTIES

• Acid pKa: 6.1779423
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3715911
• LogD (pH = 7.4): 0.26169536
• Log P: 1.4536046
• Molar Refractivity: 84.0545 cm^3
• Polarizability: 33.196808 Å^3
• Polar Surface Area: 100.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.5