methyl 2-({4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetate

• ChemBase ID: 182212
• Molecular Formular: C15H14O5
• Molecular Mass: 274.26866
• Monoisotopic Mass: 274.08412355
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)OC)cc3)CCC2
• Canonical SMILES: COC(=O)COc1ccc2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C15H14O5/c1-18-14(16)8-19-9-5-6-11-10-3-2-4-12(10)15(17)20-13(11)7-9/h5-7H,2-4,8H2,1H3
• InChIKey: TZOPIYANPLGYBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-({4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetate
• IUPAC Traditional name: methyl 2-({4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)acetate
• Synonyms: (4-Oxo-1,2,3,4-tetrahydro-cyclopenta[c]chromen-7-yloxy)-acetic acid methyl ester

Database IDs

• MDL Number: MFCD01035888
• PubChem SID: 164238122
• PubChem CID: 1586334

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9253535
• LogD (pH = 7.4): 1.9253535
• Log P: 1.9253535
• Molar Refractivity: 70.3034 cm^3
• Polarizability: 27.499899 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.377

Product Information

• Purity: 95%
• Classification: Derivatives & analogs of Natural Compounds