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

• ChemBase ID: 186058
• Molecular Formular: C16H16O3
• Molecular Mass: 256.29644
• Monoisotopic Mass: 256.10994437
• SMILES: c12c(oc(c1C)C)cc1c(c(cc(=O)o1)CCC)c2
• Canonical SMILES: CCCc1cc(=O)oc2c1cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C16H16O3/c1-4-5-11-6-16(17)19-15-8-14-12(7-13(11)15)9(2)10(3)18-14/h6-8H,4-5H2,1-3H3
• InChIKey: ZPRBNMALSYXIOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241968
• PubChem CID: 707701

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8439977
• LogD (pH = 7.4): 3.8439977
• Log P: 3.8439977
• Molar Refractivity: 74.0646 cm^3
• Polarizability: 29.130018 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