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

• ChemBase ID: 186002
• Molecular Formular: C21H18O3
• Molecular Mass: 318.36582
• Monoisotopic Mass: 318.12559444
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)Cc1ccccc1
• Canonical SMILES: O=c1oc2cc3oc(c(c3cc2c(c1Cc1ccccc1)C)C)C
• InChI: InChI=1S/C21H18O3/c1-12-14(3)23-19-11-20-17(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: KSKFGRHPACJNEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241912
• PubChem CID: 713550

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.9287834
• LogD (pH = 7.4): 4.9287834
• Log P: 4.9287834
• Molar Refractivity: 93.9157 cm^3
• Polarizability: 36.906517 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds