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

• ChemBase ID: 182931
• Molecular Formular: C17H18O3
• Molecular Mass: 270.32302
• Monoisotopic Mass: 270.12559444
• SMILES: c1(=O)c2c(c3c(o1)cc(cc3)OCC=C(C)C)CCC2
• Canonical SMILES: CC(=CCOc1ccc2c(c1)oc(=O)c1c2CCC1)C
• InChI: InChI=1S/C17H18O3/c1-11(2)8-9-19-12-6-7-14-13-4-3-5-15(13)17(18)20-16(14)10-12/h6-8,10H,3-5,9H2,1-2H3
• InChIKey: SJQOWWXLACLBRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238841
• PubChem CID: 751227

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6627223
• LogD (pH = 7.4): 3.6627223
• Log P: 3.6627223
• Molar Refractivity: 78.5679 cm^3
• Polarizability: 30.13344 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