3,5-dimethyl-6-propyl-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 187228
• Molecular Formular: C16H16O3
• Molecular Mass: 256.29644
• Monoisotopic Mass: 256.10994437
• SMILES: c1(c2c(oc(=O)c1CCC)cc1c(c2)c(co1)C)C
• Canonical SMILES: CCCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C16H16O3/c1-4-5-11-10(3)13-6-12-9(2)8-18-14(12)7-15(13)19-16(11)17/h6-8H,4-5H2,1-3H3
• InChIKey: WYJIAHORHOZJHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-6-propyl-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 3,5-dimethyl-6-propylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164243138
• PubChem CID: 707732

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0399866
• LogD (pH = 7.4): 4.0399866
• Log P: 4.0399866
• Molar Refractivity: 73.272 cm^3
• Polarizability: 29.209782 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds