3-tert-butyl-4,9-dimethyl-7H-furo[2,3-f]chromen-7-one

• ChemBase ID: 197700
• Molecular Formular: C17H18O3
• Molecular Mass: 270.32302
• Monoisotopic Mass: 270.12559444
• SMILES: c12c3c(cc(=O)oc3cc(c1c(co2)C(C)(C)C)C)C
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(c1c2occ1C(C)(C)C)C
• InChI: InChI=1S/C17H18O3/c1-9-6-12-15(10(2)7-13(18)20-12)16-14(9)11(8-19-16)17(3,4)5/h6-8H,1-5H3
• InChIKey: WOAWLXJGOAPVTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-4,9-dimethyl-7H-furo[2,3-f]chromen-7-one
• IUPAC Traditional name: 3-tert-butyl-4,9-dimethylfuro[2,3-f]chromen-7-one

Database IDs

• PubChem SID: 164253610
• PubChem CID: 907570

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: 30.976627 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