3-tert-butyl-5,6-dimethyl-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 195306
• Molecular Formular: C17H18O3
• Molecular Mass: 270.32302
• Monoisotopic Mass: 270.12559444
• SMILES: c1(c2c(oc(=O)c1C)cc1c(c(co1)C(C)(C)C)c2)C
• Canonical SMILES: O=c1oc2cc3occ(c3cc2c(c1C)C)C(C)(C)C
• InChI: InChI=1S/C17H18O3/c1-9-10(2)16(18)20-15-7-14-12(6-11(9)15)13(8-19-14)17(3,4)5/h6-8H,1-5H3
• InChIKey: TWAUNLNWQJMVFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-5,6-dimethyl-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 3-tert-butyl-5,6-dimethylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164251216
• PubChem CID: 907135

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.182484
• LogD (pH = 7.4): 4.182484
• Log P: 4.182484
• Molar Refractivity: 77.6947 cm^3
• Polarizability: 31.053148 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