2,3,9-trimethyl-5-propyl-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 187398
• Molecular Formular: C17H18O3
• Molecular Mass: 270.32302
• Monoisotopic Mass: 270.12559444
• SMILES: c12c(c(c(o1)C)C)cc1c(c2C)oc(=O)cc1CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1cc1c(C)c(oc1c2C)C
• InChI: InChI=1S/C17H18O3/c1-5-6-12-7-15(18)20-17-10(3)16-13(8-14(12)17)9(2)11(4)19-16/h7-8H,5-6H2,1-4H3
• InChIKey: ZYIHKZMOCKAODK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,9-trimethyl-5-propyl-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 2,3,9-trimethyl-5-propylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164243308
• PubChem CID: 707870

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.357419
• LogD (pH = 7.4): 4.357419
• Log P: 4.357419
• Molar Refractivity: 79.1058 cm^3
• Polarizability: 30.897394 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