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

• ChemBase ID: 196292
• Molecular Formular: C17H18O3
• Molecular Mass: 270.32302
• Monoisotopic Mass: 270.12559444
• SMILES: c12c(c(cc(=O)o2)C)cc2c(c1C)occ2C(C)(C)C
• Canonical SMILES: O=c1cc(C)c2c(o1)c(C)c1c(c2)c(co1)C(C)(C)C
• InChI: InChI=1S/C17H18O3/c1-9-6-14(18)20-16-10(2)15-12(7-11(9)16)13(8-19-15)17(3,4)5/h6-8H,1-5H3
• InChIKey: DVUVFHPSQMSWGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252202
• PubChem CID: 907312

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3003554
• LogD (pH = 7.4): 4.3003554
• Log P: 4.3003554
• Molar Refractivity: 78.3788 cm^3
• Polarizability: 30.976034 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds