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

• ChemBase ID: 198810
• Molecular Formular: C25H33NO6
• Molecular Mass: 443.53262
• Monoisotopic Mass: 443.23078778
• SMILES: c12c3c(oc(=O)c1CCC2)cc(c(c3)CCCCCC)OC(=O)CNC(=O)OC(C)(C)C
• Canonical SMILES: CCCCCCc1cc2c(cc1OC(=O)CNC(=O)OC(C)(C)C)oc(=O)c1c2CCC1
• InChI: InChI=1S/C25H33NO6/c1-5-6-7-8-10-16-13-19-17-11-9-12-18(17)23(28)31-21(19)14-20(16)30-22(27)15-26-24(29)32-25(2,3)4/h13-14H,5-12,15H2,1-4H3,(H,26,29)
• InChIKey: RBMZBLNJUMAZNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254720
• PubChem CID: 1802801

CALCULATED PROPERTIES

• Acid pKa: 13.003591
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.3706408
• LogD (pH = 7.4): 5.37064
• Log P: 5.3706408
• Molar Refractivity: 120.3978 cm^3
• Polarizability: 47.022594 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds