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

• ChemBase ID: 188056
• Molecular Formular: C18H20O3
• Molecular Mass: 284.3496
• Monoisotopic Mass: 284.1412445
• SMILES: c12c(c(c(o1)C)C)cc1c(c2C)oc(=O)cc1CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc1c(C)c(oc1c2C)C
• InChI: InChI=1S/C18H20O3/c1-5-6-7-13-8-16(19)21-18-11(3)17-14(9-15(13)18)10(2)12(4)20-17/h8-9H,5-7H2,1-4H3
• InChIKey: WVCZKSMYDUWBSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243966
• PubChem CID: 1774072

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.8019876
• LogD (pH = 7.4): 4.8019876
• Log P: 4.8019876
• Molar Refractivity: 83.7068 cm^3
• Polarizability: 32.742172 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