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

• ChemBase ID: 188235
• Molecular Formular: C20H24O3
• Molecular Mass: 312.40276
• Monoisotopic Mass: 312.17254463
• SMILES: c12c(c(c(c(=O)o1)CCCCCC)C)cc1c(c2C)occ1C
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C20H24O3/c1-5-6-7-8-9-15-13(3)17-10-16-12(2)11-22-18(16)14(4)19(17)23-20(15)21/h10-11H,5-9H2,1-4H3
• InChIKey: BSBSFZPDZXLYAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hexyl-3,5,9-trimethyl-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 6-hexyl-3,5,9-trimethylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164244145
• PubChem CID: 1780281

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.887114
• LogD (pH = 7.4): 5.887114
• Log P: 5.887114
• Molar Refractivity: 92.1162 cm^3
• Polarizability: 36.512695 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds