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

• ChemBase ID: 196830
• Molecular Formular: C18H20O3
• Molecular Mass: 284.3496
• Monoisotopic Mass: 284.1412445
• SMILES: c12c3c(cc(=O)oc3cc(c1c(co2)C(C)(C)C)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1c1occ(c1c(c2)C)C(C)(C)C
• InChI: InChI=1S/C18H20O3/c1-6-11-8-14(19)21-13-7-10(2)15-12(18(3,4)5)9-20-17(15)16(11)13/h7-9H,6H2,1-5H3
• InChIKey: CLTZRVUBOGKDSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252740
• PubChem CID: 907399

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: 32.82144 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