2,3,5-trimethyl-6-(propan-2-yl)-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 197671
• Molecular Formular: C17H18O3
• Molecular Mass: 270.32302
• Monoisotopic Mass: 270.12559444
• SMILES: c1(c(c(=O)oc2c1cc1c(oc(c1C)C)c2)C(C)C)C
• Canonical SMILES: CC(c1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)C
• InChI: InChI=1S/C17H18O3/c1-8(2)16-10(4)13-6-12-9(3)11(5)19-14(12)7-15(13)20-17(16)18/h6-8H,1-5H3
• InChIKey: DTHOJIMZBJAWGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5-trimethyl-6-(propan-2-yl)-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 6-isopropyl-2,3,5-trimethylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164253581
• PubChem CID: 907565

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0819983
• LogD (pH = 7.4): 4.0819983
• Log P: 4.0819983
• Molar Refractivity: 78.3693 cm^3
• Polarizability: 30.974562 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