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

• ChemBase ID: 186383
• Molecular Formular: C21H18O3
• Molecular Mass: 318.36582
• Monoisotopic Mass: 318.12559444
• SMILES: c12c(c(c(c(=O)o1)Cc1ccccc1)C)cc1c(c2C)occ1C
• Canonical SMILES: O=c1oc2c(c(c1Cc1ccccc1)C)cc1c(c2C)occ1C
• InChI: InChI=1S/C21H18O3/c1-12-11-23-19-14(3)20-17(10-16(12)19)13(2)18(21(22)24-20)9-15-7-5-4-6-8-15/h4-8,10-11H,9H2,1-3H3
• InChIKey: RZGMFNZWTRWSOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242293
• PubChem CID: 854731

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.2426434
• LogD (pH = 7.4): 5.2426434
• Log P: 5.2426434
• Molar Refractivity: 93.8072 cm^3
• Polarizability: 36.90926 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds