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

• ChemBase ID: 188666
• Molecular Formular: C20H24O3
• Molecular Mass: 312.40276
• Monoisotopic Mass: 312.17254463
• SMILES: c1(c2c(oc(=O)c1CCCCCC)cc1c(c(c(o1)C)C)c2)C
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C20H24O3/c1-5-6-7-8-9-15-13(3)17-10-16-12(2)14(4)22-18(16)11-19(17)23-20(15)21/h10-11H,5-9H2,1-4H3
• InChIKey: PBEAYCGSXZYOKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244576
• PubChem CID: 1781356

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.573254
• LogD (pH = 7.4): 5.573254
• Log P: 5.573254
• Molar Refractivity: 92.2247 cm^3
• Polarizability: 36.50997 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