methyl 2-({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)propanoate

• ChemBase ID: 187041
• Molecular Formular: C17H18O5
• Molecular Mass: 302.32182
• Monoisotopic Mass: 302.11542368
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(C(=O)OC)C)CCC3
• Canonical SMILES: COC(=O)C(Oc1ccc2c(c1C)oc(=O)c1c2CCC1)C
• InChI: InChI=1S/C17H18O5/c1-9-14(21-10(2)16(18)20-3)8-7-12-11-5-4-6-13(11)17(19)22-15(9)12/h7-8,10H,4-6H2,1-3H3
• InChIKey: HUEQCELAOKWRNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)propanoate
• IUPAC Traditional name: methyl 2-({6-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)propanoate

Database IDs

• PubChem SID: 164242951
• PubChem CID: 3571169

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0075393
• LogD (pH = 7.4): 3.0075393
• Log P: 3.0075393
• Molar Refractivity: 79.8385 cm^3
• Polarizability: 31.09375 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds