8-hexyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}propanoate

• ChemBase ID: 184725
• Molecular Formular: C29H33NO6
• Molecular Mass: 491.57542
• Monoisotopic Mass: 491.23078778
• SMILES: c12c3c(oc(=O)c1CCC2)cc(OC(=O)C(NC(=O)OCc1ccccc1)C)c(c3)CCCCCC
• Canonical SMILES: CCCCCCc1cc2c(cc1OC(=O)C(NC(=O)OCc1ccccc1)C)oc(=O)c1c2CCC1
• InChI: InChI=1S/C29H33NO6/c1-3-4-5-9-13-21-16-24-22-14-10-15-23(22)28(32)36-26(24)17-25(21)35-27(31)19(2)30-29(33)34-18-20-11-7-6-8-12-20/h6-8,11-12,16-17,19H,3-5,9-10,13-15,18H2,1-2H3,(H,30,33)
• InChIKey: GGAPQIRJRJQAFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-hexyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}propanoate
• IUPAC Traditional name: 8-hexyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}propanoate

Database IDs

• PubChem SID: 164240635
• PubChem CID: 3768117

CALCULATED PROPERTIES

• Acid pKa: 12.946036
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.6099186
• LogD (pH = 7.4): 6.609917
• Log P: 6.6099186
• Molar Refractivity: 135.6987 cm^3
• Polarizability: 52.912716 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds