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

• ChemBase ID: 195507
• Molecular Formular: C18H20O3
• Molecular Mass: 284.3496
• Monoisotopic Mass: 284.1412445
• SMILES: c12c(c(cc(=O)o2)CC)cc2c(c1C)occ2C(C)(C)C
• Canonical SMILES: CCc1cc(=O)oc2c1cc1c(c2C)occ1C(C)(C)C
• InChI: InChI=1S/C18H20O3/c1-6-11-7-15(19)21-17-10(2)16-13(8-12(11)17)14(9-20-16)18(3,4)5/h7-9H,6H2,1-5H3
• InChIKey: ZTGRSGKSERDTJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251417
• PubChem CID: 907166

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.744924
• LogD (pH = 7.4): 4.744924
• Log P: 4.744924
• Molar Refractivity: 82.9798 cm^3
• Polarizability: 32.820843 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