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

• ChemBase ID: 195239
• Molecular Formular: C20H24O3
• Molecular Mass: 312.40276
• Monoisotopic Mass: 312.17254463
• SMILES: c12c(c(cc(=O)o2)CCCC)cc2c(c1C)occ2C(C)(C)C
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc1c(c2C)occ1C(C)(C)C
• InChI: InChI=1S/C20H24O3/c1-6-7-8-13-9-17(21)23-19-12(2)18-15(10-14(13)19)16(11-22-18)20(3,4)5/h9-11H,6-8H2,1-5H3
• InChIKey: QHZQNENNGOLNKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251149
• PubChem CID: 1748546

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.6340613
• LogD (pH = 7.4): 5.6340613
• Log P: 5.6340613
• Molar Refractivity: 92.1818 cm^3
• Polarizability: 36.51129 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds