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

• ChemBase ID: 197642
• Molecular Formular: C18H20O3
• Molecular Mass: 284.3496
• Monoisotopic Mass: 284.1412445
• SMILES: c1(c2c(oc1)cc1c(c(cc(=O)o1)CCC)c2)C(C)(C)C
• Canonical SMILES: CCCc1cc(=O)oc2c1cc1c(c2)occ1C(C)(C)C
• InChI: InChI=1S/C18H20O3/c1-5-6-11-7-17(19)21-16-9-15-13(8-12(11)16)14(10-20-15)18(2,3)4/h7-10H,5-6H2,1-4H3
• InChIKey: ALPYLOCGBIFXQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253552
• PubChem CID: 907562

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.676071
• LogD (pH = 7.4): 4.676071
• Log P: 4.676071
• Molar Refractivity: 82.5396 cm^3
• Polarizability: 32.898296 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