9-butyl-3-tert-butyl-4-methyl-7H-furo[2,3-f]chromen-7-one

• ChemBase ID: 198032
• Molecular Formular: C20H24O3
• Molecular Mass: 312.40276
• Monoisotopic Mass: 312.17254463
• SMILES: c12c3c(cc(=O)oc3cc(c1c(co2)C(C)(C)C)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1c1occ(c1c(c2)C)C(C)(C)C
• InChI: InChI=1S/C20H24O3/c1-6-7-8-13-10-16(21)23-15-9-12(2)17-14(20(3,4)5)11-22-19(17)18(13)15/h9-11H,6-8H2,1-5H3
• InChIKey: WWVSCKCSOLDXAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-butyl-3-tert-butyl-4-methyl-7H-furo[2,3-f]chromen-7-one
• IUPAC Traditional name: 9-butyl-3-tert-butyl-4-methylfuro[2,3-f]chromen-7-one

Database IDs

• PubChem SID: 164253942
• PubChem CID: 1752255

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: 36.511894 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