3-tert-butyl-9-methyl-5-phenyl-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 198296
• Molecular Formular: C22H20O3
• Molecular Mass: 332.3924
• Monoisotopic Mass: 332.1412445
• SMILES: c12c(c(c3c(c(co3)C(C)(C)C)c2)C)oc(=O)cc1c1ccccc1
• Canonical SMILES: O=c1cc(c2ccccc2)c2c(o1)c(C)c1c(c2)c(co1)C(C)(C)C
• InChI: InChI=1S/C22H20O3/c1-13-20-17(18(12-24-20)22(2,3)4)10-16-15(11-19(23)25-21(13)16)14-8-6-5-7-9-14/h5-12H,1-4H3
• InChIKey: FTFRPWQJEWTVOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-9-methyl-5-phenyl-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 3-tert-butyl-9-methyl-5-phenylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164254206
• PubChem CID: 1802037

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.4341593
• LogD (pH = 7.4): 5.4341593
• Log P: 5.4341593
• Molar Refractivity: 107.6495 cm^3
• Polarizability: 38.74575 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