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

• ChemBase ID: 201365
• Molecular Formular: C31H37NO6
• Molecular Mass: 519.62858
• Monoisotopic Mass: 519.26208791
• SMILES: c12c3c(oc(=O)c1CCC2)cc(OC(=O)C(NC(=O)OC(C)(C)C)c1ccccc1)c(c3)CCCCCC
• Canonical SMILES: CCCCCCc1cc2c(cc1OC(=O)C(c1ccccc1)NC(=O)OC(C)(C)C)oc(=O)c1c2CCC1
• InChI: InChI=1S/C31H37NO6/c1-5-6-7-9-15-21-18-24-22-16-12-17-23(22)28(33)37-26(24)19-25(21)36-29(34)27(20-13-10-8-11-14-20)32-30(35)38-31(2,3)4/h8,10-11,13-14,18-19,27H,5-7,9,12,15-17H2,1-4H3,(H,32,35)
• InChIKey: VBCAYWOWFHHEEE-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}-2-phenylacetate
• IUPAC Traditional name: 8-hexyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl 2-[(tert-butoxycarbonyl)amino]-2-phenylacetate

Database IDs

• PubChem SID: 164257275
• PubChem CID: 3693454

CALCULATED PROPERTIES

• Acid pKa: 12.838006
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 7.3070703
• LogD (pH = 7.4): 7.307069
• Log P: 7.3070703
• Molar Refractivity: 144.7557 cm^3
• Polarizability: 56.592075 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