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

• ChemBase ID: 195921
• Molecular Formular: C16H16O3
• Molecular Mass: 256.29644
• Monoisotopic Mass: 256.10994437
• SMILES: c1(c(c(=O)oc2c1cc1c(c2)occ1C)C(C)C)C
• Canonical SMILES: CC(c1c(=O)oc2c(c1C)cc1c(c2)occ1C)C
• InChI: InChI=1S/C16H16O3/c1-8(2)15-10(4)12-5-11-9(3)7-18-13(11)6-14(12)19-16(15)17/h5-8H,1-4H3
• InChIKey: SMDDCAVQJBBRKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251831
• PubChem CID: 907244

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8824372
• LogD (pH = 7.4): 3.8824372
• Log P: 3.8824372
• Molar Refractivity: 73.2196 cm^3
• Polarizability: 29.209755 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