10,10-dimethoxy-8-oxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaene-5,14,15-triol

• ChemBase ID: 306315
• Molecular Formular: C17H18O6
• Molecular Mass: 318.32122
• Monoisotopic Mass: 318.1103383
• SMILES: c12c(c3c(CC(CO1)(OC)OC)cc(c(c3)O)O)ccc(c2)O
• Canonical SMILES: COC1(OC)COc2cc(O)ccc2c2c(C1)cc(O)c(c2)O
• InChI: InChI=1S/C17H18O6/c1-21-17(22-2)8-10-5-14(19)15(20)7-13(10)12-4-3-11(18)6-16(12)23-9-17/h3-7,18-20H,8-9H2,1-2H3
• InChIKey: SVSDBMDJWUPWHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10,10-dimethoxy-8-oxatricyclo[10.4.0.0^2,^7]hexadeca-1(12),2(7),3,5,13,15-hexaene-5,14,15-triol
• IUPAC Traditional name: 10,10-dimethoxy-8-oxatricyclo[10.4.0.0^2,^7]hexadeca-1(12),2(7),3,5,13,15-hexaene-5,14,15-triol
• Synonyms: Protosappanin A dimethyl acetal

Database IDs

• CAS Number: 868405-37-2

CALCULATED PROPERTIES

• Acid pKa: 8.998047
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.829388
• LogD (pH = 7.4): 2.818724
• Log P: 2.829525
• Molar Refractivity: 83.9523 cm^3
• Polarizability: 33.549458 Å^3
• Polar Surface Area: 88.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder