3-tert-butyl-6-ethyl-5,9-dimethyl-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 198118
• Molecular Formular: C19H22O3
• Molecular Mass: 298.37618
• Monoisotopic Mass: 298.15689456
• SMILES: c12c(c(c(c(=O)o1)CC)C)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C
• InChI: InChI=1S/C19H22O3/c1-7-12-10(2)13-8-14-15(19(4,5)6)9-21-16(14)11(3)17(13)22-18(12)20/h8-9H,7H2,1-6H3
• InChIKey: RENNUSZUAOAXDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-6-ethyl-5,9-dimethyl-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 3-tert-butyl-6-ethyl-5,9-dimethylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164254028
• PubChem CID: 907662

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.1404743
• LogD (pH = 7.4): 5.1404743
• Log P: 5.1404743
• Molar Refractivity: 87.3369 cm^3
• Polarizability: 34.665867 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds