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

• ChemBase ID: 210180
• Molecular Formular: C16H18O3
• Molecular Mass: 258.31232
• Monoisotopic Mass: 258.12559444
• SMILES: c12c(c(cc(=O)o1)CC)cc1c(c2)OC(CC1)(C)C
• Canonical SMILES: CCc1cc(=O)oc2c1cc1CCC(Oc1c2)(C)C
• InChI: InChI=1S/C16H18O3/c1-4-10-8-15(17)18-14-9-13-11(7-12(10)14)5-6-16(2,3)19-13/h7-9H,4-6H2,1-3H3
• InChIKey: RCVQMNAXGPMLOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266090
• PubChem CID: 1790203

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5512605
• LogD (pH = 7.4): 3.5512605
• Log P: 3.5512605
• Molar Refractivity: 73.8624 cm^3
• Polarizability: 28.45443 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