9-hydroxy-6-(4-hydroxyphenyl)-13,13-dimethyl-4,14-dioxatricyclo[8.4.0.03,8]tetradeca-1(10),2,5,8-tetraen-7-one

• ChemBase ID: 305042
• Molecular Formular: C20H18O5
• Molecular Mass: 338.35392
• Monoisotopic Mass: 338.11542368
• SMILES: c12c(c(c3c(c1)occ(c3=O)c1ccc(cc1)O)O)CCC(O2)(C)C
• Canonical SMILES: Oc1ccc(cc1)c1coc2c(c1=O)c(O)c1c(c2)OC(CC1)(C)C
• InChI: InChI=1S/C20H18O5/c1-20(2)8-7-13-15(25-20)9-16-17(18(13)22)19(23)14(10-24-16)11-3-5-12(21)6-4-11/h3-6,9-10,21-22H,7-8H2,1-2H3
• InChIKey: BNPMTCOAGXAAIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-hydroxy-6-(4-hydroxyphenyl)-13,13-dimethyl-4,14-dioxatricyclo[8.4.0.0^3,^8]tetradeca-1(10),2,5,8-tetraen-7-one
• IUPAC Traditional name: 9-hydroxy-6-(4-hydroxyphenyl)-13,13-dimethyl-4,14-dioxatricyclo[8.4.0.0^3,^8]tetradeca-1(10),2,5,8-tetraen-7-one
• Synonyms: beta-Isowighteone; Dihydroalpinumisoflavone

Database IDs

• CAS Number: 63807-90-9

CALCULATED PROPERTIES

• Acid pKa: 7.6085296
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.4010305
• LogD (pH = 7.4): 4.192961
• Log P: 4.404375
• Molar Refractivity: 93.1328 cm^3
• Polarizability: 35.56345 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 99.0