6-hexyl-3-(3-methoxyphenyl)-5,9-dimethyl-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 195225
• Molecular Formular: C26H28O4
• Molecular Mass: 404.49812
• Monoisotopic Mass: 404.19875938
• SMILES: c12c(c(c(c(=O)o1)CCCCCC)C)cc1c(c2C)occ1c1cc(OC)ccc1
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1cccc(c1)OC
• InChI: InChI=1S/C26H28O4/c1-5-6-7-8-12-20-16(2)21-14-22-23(18-10-9-11-19(13-18)28-4)15-29-24(22)17(3)25(21)30-26(20)27/h9-11,13-15H,5-8,12H2,1-4H3
• InChIKey: MPSBDKSQJVZBBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hexyl-3-(3-methoxyphenyl)-5,9-dimethyl-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 6-hexyl-3-(3-methoxyphenyl)-5,9-dimethylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164251135
• PubChem CID: 1748528

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.863247
• LogD (pH = 7.4): 6.863247
• Log P: 6.863247
• Molar Refractivity: 118.6744 cm^3
• Polarizability: 48.264973 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds