3,4,8-trimethyl-7-[(3-methylbut-2-en-1-yl)oxy]-2H-chromen-2-one

• ChemBase ID: 187340
• Molecular Formular: C17H20O3
• Molecular Mass: 272.3389
• Monoisotopic Mass: 272.1412445
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC=C(C)C)C)C
• Canonical SMILES: CC(=CCOc1ccc2c(c1C)oc(=O)c(c2C)C)C
• InChI: InChI=1S/C17H20O3/c1-10(2)8-9-19-15-7-6-14-11(3)12(4)17(18)20-16(14)13(15)5/h6-8H,9H2,1-5H3
• InChIKey: OSAYVGADUFMSOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,8-trimethyl-7-[(3-methylbut-2-en-1-yl)oxy]-2H-chromen-2-one
• IUPAC Traditional name: 3,4,8-trimethyl-7-[(3-methylbut-2-en-1-yl)oxy]chromen-2-one

Database IDs

• PubChem SID: 164243250
• PubChem CID: 853027

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.195301
• LogD (pH = 7.4): 4.195301
• Log P: 4.195301
• Molar Refractivity: 80.8103 cm^3
• Polarizability: 30.789145 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds