8-benzyl-3,4,9-trimethyl-7H-furo[2,3-f]chromen-7-one

• ChemBase ID: 188182
• Molecular Formular: C21H18O3
• Molecular Mass: 318.36582
• Monoisotopic Mass: 318.12559444
• SMILES: c1(c2c3c(c(cc2oc(=O)c1Cc1ccccc1)C)c(co3)C)C
• Canonical SMILES: O=c1oc2cc(C)c3c(c2c(c1Cc1ccccc1)C)occ3C
• InChI: InChI=1S/C21H18O3/c1-12-9-17-19(20-18(12)13(2)11-23-20)14(3)16(21(22)24-17)10-15-7-5-4-6-8-15/h4-9,11H,10H2,1-3H3
• InChIKey: ORJCBKPUZUBSPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-benzyl-3,4,9-trimethyl-7H-furo[2,3-f]chromen-7-one
• IUPAC Traditional name: 8-benzyl-3,4,9-trimethylfuro[2,3-f]chromen-7-one

Database IDs

• PubChem SID: 164244092
• PubChem CID: 707859

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: 36.909855 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