5-hydroxy-2-(4-hydroxyphenyl)-8,8-dimethyl-4H,8H-pyrano[3,2-g]chromen-4-one

• ChemBase ID: 304744
• Molecular Formular: C20H16O5
• Molecular Mass: 336.33804
• Monoisotopic Mass: 336.09977361
• SMILES: c12c(c(c3c(c1)oc(cc3=O)c1ccc(cc1)O)O)C=CC(O2)(C)C
• Canonical SMILES: Oc1ccc(cc1)c1cc(=O)c2c(o1)cc1c(c2O)C=CC(O1)(C)C
• InChI: InChI=1S/C20H16O5/c1-20(2)8-7-13-16(25-20)10-17-18(19(13)23)14(22)9-15(24-17)11-3-5-12(21)6-4-11/h3-10,21,23H,1-2H3
• InChIKey: YXOATFKTEDZPFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-2-(4-hydroxyphenyl)-8,8-dimethyl-4H,8H-pyrano[3,2-g]chromen-4-one
• IUPAC Traditional name: carpachromene
• Synonyms: Carpachromene

Database IDs

• CAS Number: 57498-96-1

CALCULATED PROPERTIES

• Acid pKa: 7.256385
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.903391
• LogD (pH = 7.4): 3.5256035
• Log P: 3.910878
• Molar Refractivity: 95.3264 cm^3
• Polarizability: 35.467075 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder