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

• ChemBase ID: 209200
• Molecular Formular: C17H20O3
• Molecular Mass: 272.3389
• Monoisotopic Mass: 272.1412445
• SMILES: c12c(c(cc(=O)o1)CCC)cc1c(c2)OC(CC1)(C)C
• Canonical SMILES: CCCc1cc(=O)oc2c1cc1CCC(Oc1c2)(C)C
• InChI: InChI=1S/C17H20O3/c1-4-5-11-9-16(18)19-15-10-14-12(8-13(11)15)6-7-17(2,3)20-14/h8-10H,4-7H2,1-3H3
• InChIKey: ADEBARQBQCGROP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265110
• PubChem CID: 1785866

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.995829
• LogD (pH = 7.4): 3.995829
• Log P: 3.995829
• Molar Refractivity: 78.4634 cm^3
• Polarizability: 30.296183 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds