6-methyl-7-[(3-methylbut-2-en-1-yl)oxy]-1H,2H,3H,4H-cyclopenta[c]chromen-4-one

• ChemBase ID: 186897
• Molecular Formular: C18H20O3
• Molecular Mass: 284.3496
• Monoisotopic Mass: 284.1412445
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC=C(C)C)CCC3
• Canonical SMILES: CC(=CCOc1ccc2c(c1C)oc(=O)c1c2CCC1)C
• InChI: InChI=1S/C18H20O3/c1-11(2)9-10-20-16-8-7-14-13-5-4-6-15(13)18(19)21-17(14)12(16)3/h7-9H,4-6,10H2,1-3H3
• InChIKey: BFWKNDJMMDSBLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-7-[(3-methylbut-2-en-1-yl)oxy]-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC Traditional name: 6-methyl-7-[(3-methylbut-2-en-1-yl)oxy]-1H,2H,3H-cyclopenta[c]chromen-4-one

Database IDs

• PubChem SID: 164242807
• PubChem CID: 853025

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1761436
• LogD (pH = 7.4): 4.1761436
• Log P: 4.1761436
• Molar Refractivity: 83.6091 cm^3
• Polarizability: 31.900745 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