3-tert-butyl-9-methyl-5-propyl-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 197744
• Molecular Formular: C19H22O3
• Molecular Mass: 298.37618
• Monoisotopic Mass: 298.15689456
• SMILES: c12c(c(cc(=O)o2)CCC)cc2c(c1C)occ2C(C)(C)C
• Canonical SMILES: CCCc1cc(=O)oc2c1cc1c(c2C)occ1C(C)(C)C
• InChI: InChI=1S/C19H22O3/c1-6-7-12-8-16(20)22-18-11(2)17-14(9-13(12)18)15(10-21-17)19(3,4)5/h8-10H,6-7H2,1-5H3
• InChIKey: ODCYLCYNFJYAKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253654
• PubChem CID: 907579

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.1894927
• LogD (pH = 7.4): 5.1894927
• Log P: 5.1894927
• Molar Refractivity: 87.5808 cm^3
• Polarizability: 34.665974 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds