5-hydroxy-8,8-dimethyl-4-phenyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-2-one

• ChemBase ID: 209313
• Molecular Formular: C20H18O4
• Molecular Mass: 322.35452
• Monoisotopic Mass: 322.12050906
• SMILES: c12c(cc(=O)oc1c1c(OC(CC1)(C)C)cc2O)c1ccccc1
• Canonical SMILES: O=c1oc2c3CCC(Oc3cc(c2c(c1)c1ccccc1)O)(C)C
• InChI: InChI=1S/C20H18O4/c1-20(2)9-8-13-16(24-20)11-15(21)18-14(10-17(22)23-19(13)18)12-6-4-3-5-7-12/h3-7,10-11,21H,8-9H2,1-2H3
• InChIKey: BDWAFTUVPZWXIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-8,8-dimethyl-4-phenyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-2-one
• IUPAC Traditional name: 5-hydroxy-8,8-dimethyl-4-phenyl-9H,10H-pyrano[2,3-h]chromen-2-one

Database IDs

• PubChem SID: 164265223
• PubChem CID: 5578427

CALCULATED PROPERTIES

• Acid pKa: 7.835474
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9349422
• LogD (pH = 7.4): 3.8022437
• Log P: 3.9369304
• Molar Refractivity: 100.513 cm^3
• Polarizability: 34.964165 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds