8,8-dimethyl-4-phenyl-2H,6H,7H,8H-pyrano[3,2-g]chromen-2-one

• ChemBase ID: 208565
• Molecular Formular: C20H18O3
• Molecular Mass: 306.35512
• Monoisotopic Mass: 306.12559444
• SMILES: c1(c2c(oc(=O)c1)cc1OC(CCc1c2)(C)C)c1ccccc1
• Canonical SMILES: O=c1oc2cc3OC(C)(C)CCc3cc2c(c1)c1ccccc1
• InChI: InChI=1S/C20H18O3/c1-20(2)9-8-14-10-16-15(13-6-4-3-5-7-13)11-19(21)22-18(16)12-17(14)23-20/h3-7,10-12H,8-9H2,1-2H3
• InChIKey: NRLFLYIHMXGJML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8,8-dimethyl-4-phenyl-2H,6H,7H,8H-pyrano[3,2-g]chromen-2-one
• IUPAC Traditional name: 8,8-dimethyl-4-phenyl-6H,7H-pyrano[3,2-g]chromen-2-one

Database IDs

• PubChem SID: 164264475
• PubChem CID: 361267

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2404957
• LogD (pH = 7.4): 4.2404957
• Log P: 4.2404957
• Molar Refractivity: 98.5321 cm^3
• Polarizability: 34.362755 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds