9-butyl-3,4-dimethyl-7H-furo[2,3-f]chromen-7-one

• ChemBase ID: 194496
• Molecular Formular: C17H18O3
• Molecular Mass: 270.32302
• Monoisotopic Mass: 270.12559444
• SMILES: c12c3c(cc(=O)oc3cc(c2c(co1)C)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1c1occ(c1c(c2)C)C
• InChI: InChI=1S/C17H18O3/c1-4-5-6-12-8-14(18)20-13-7-10(2)15-11(3)9-19-17(15)16(12)13/h7-9H,4-6H2,1-3H3
• InChIKey: YBEWTAVSLNBTRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-butyl-3,4-dimethyl-7H-furo[2,3-f]chromen-7-one
• IUPAC Traditional name: 9-butyl-3,4-dimethylfuro[2,3-f]chromen-7-one

Database IDs

• PubChem SID: 164250406
• PubChem CID: 1748046

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.6024265
• LogD (pH = 7.4): 4.6024265
• Log P: 4.6024265
• Molar Refractivity: 78.5571 cm^3
• Polarizability: 30.978004 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds