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

• ChemBase ID: 197403
• Molecular Formular: C16H16O3
• Molecular Mass: 256.29644
• Monoisotopic Mass: 256.10994437
• SMILES: c1(c2c(oc1)cc1c(c(cc(=O)o1)C)c2)C(C)(C)C
• Canonical SMILES: O=c1cc(C)c2c(o1)cc1c(c2)c(co1)C(C)(C)C
• InChI: InChI=1S/C16H16O3/c1-9-5-15(17)19-14-7-13-11(6-10(9)14)12(8-18-13)16(2,3)4/h5-8H,1-4H3
• InChIKey: FFEKTHMCLWUJAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253313
• PubChem CID: 907514

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.786934
• LogD (pH = 7.4): 3.786934
• Log P: 3.786934
• Molar Refractivity: 73.3376 cm^3
• Polarizability: 29.208513 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