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

• ChemBase ID: 182766
• Molecular Formular: C26H35NO6
• Molecular Mass: 457.5592
• Monoisotopic Mass: 457.24643785
• SMILES: c12c3c(oc(=O)c1CCC2)cc(OC(=O)C(NC(=O)OC(C)(C)C)C)c(c3)CCCCCC
• Canonical SMILES: CCCCCCc1cc2c(cc1OC(=O)C(NC(=O)OC(C)(C)C)C)oc(=O)c1c2CCC1
• InChI: InChI=1S/C26H35NO6/c1-6-7-8-9-11-17-14-20-18-12-10-13-19(18)24(29)32-22(20)15-21(17)31-23(28)16(2)27-25(30)33-26(3,4)5/h14-16H,6-13H2,1-5H3,(H,27,30)
• InChIKey: KEYVZJADIJPFNV-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}propanoate
• IUPAC Traditional name: 8-hexyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl 2-[(tert-butoxycarbonyl)amino]propanoate

Database IDs

• PubChem SID: 164238676
• PubChem CID: 3633839

CALCULATED PROPERTIES

• Acid pKa: 12.97262
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.939405
• LogD (pH = 7.4): 5.939404
• Log P: 5.939405
• Molar Refractivity: 124.8917 cm^3
• Polarizability: 48.859573 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