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

• ChemBase ID: 188487
• Molecular Formular: C25H26O3
• Molecular Mass: 374.47214
• Monoisotopic Mass: 374.18819469
• SMILES: c12c(c(oc1cc1c(c(c(c(=O)o1)CCCCCC)C)c2)C)c1ccccc1
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C
• InChI: InChI=1S/C25H26O3/c1-4-5-6-10-13-19-16(2)20-14-21-23(15-22(20)28-25(19)26)27-17(3)24(21)18-11-8-7-9-12-18/h7-9,11-12,14-15H,4-6,10,13H2,1-3H3
• InChIKey: PZKVMPMLJMMIKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244397
• PubChem CID: 1781126

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.707058
• LogD (pH = 7.4): 6.707058
• Log P: 6.707058
• Molar Refractivity: 112.3197 cm^3
• Polarizability: 45.78702 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds