2-({4-oxo-8-propyl-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetic acid

• ChemBase ID: 182728
• Molecular Formular: C17H18O5
• Molecular Mass: 302.32182
• Monoisotopic Mass: 302.11542368
• SMILES: c12c3c(oc(=O)c1CCC2)cc(c(c3)CCC)OCC(=O)O
• Canonical SMILES: CCCc1cc2c(cc1OCC(=O)O)oc(=O)c1c2CCC1
• InChI: InChI=1S/C17H18O5/c1-2-4-10-7-13-11-5-3-6-12(11)17(20)22-15(13)8-14(10)21-9-16(18)19/h7-8H,2-6,9H2,1H3,(H,18,19)
• InChIKey: HHBFNBMXDVPCGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-oxo-8-propyl-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetic acid
• IUPAC Traditional name: ({4-oxo-8-propyl-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)acetic acid

Database IDs

• PubChem SID: 164238638
• PubChem CID: 1753900

CALCULATED PROPERTIES

• Acid pKa: 3.347475
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0443072
• LogD (pH = 7.4): -0.23358572
• Log P: 3.1820183
• Molar Refractivity: 79.7775 cm^3
• Polarizability: 30.845116 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds