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

• ChemBase ID: 196157
• Molecular Formular: C17H18O3
• Molecular Mass: 270.32302
• Monoisotopic Mass: 270.12559444
• SMILES: c1(c2c(oc1)cc1c(c(cc(=O)o1)CC)c2)C(C)(C)C
• Canonical SMILES: CCc1cc(=O)oc2c1cc1c(c2)occ1C(C)(C)C
• InChI: InChI=1S/C17H18O3/c1-5-10-6-16(18)20-15-8-14-12(7-11(10)15)13(9-19-14)17(2,3)4/h6-9H,5H2,1-4H3
• InChIKey: DPKHTICCDNYUFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252067
• PubChem CID: 907280

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.2315025
• LogD (pH = 7.4): 4.2315025
• Log P: 4.2315025
• Molar Refractivity: 77.9386 cm^3
• Polarizability: 31.053234 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