4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl 6-{[(benzyloxy)carbonyl]amino}hexanoate

• ChemBase ID: 182550
• Molecular Formular: C26H27NO6
• Molecular Mass: 449.49568
• Monoisotopic Mass: 449.18383759
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(=O)CCCCCNC(=O)OCc1ccccc1)cc3)CCC2
• Canonical SMILES: O=C(OCc1ccccc1)NCCCCCC(=O)Oc1ccc2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C26H27NO6/c28-24(12-5-2-6-15-27-26(30)31-17-18-8-3-1-4-9-18)32-19-13-14-21-20-10-7-11-22(20)25(29)33-23(21)16-19/h1,3-4,8-9,13-14,16H,2,5-7,10-12,15,17H2,(H,27,30)
• InChIKey: YASWDMRUNUXOAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl 6-{[(benzyloxy)carbonyl]amino}hexanoate
• IUPAC Traditional name: 4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl 6-{[(benzyloxy)carbonyl]amino}hexanoate

Database IDs

• PubChem SID: 164238460
• PubChem CID: 1556171

CALCULATED PROPERTIES

• Acid pKa: 15.217303
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.719701
• LogD (pH = 7.4): 4.719701
• Log P: 4.719701
• Molar Refractivity: 121.815 cm^3
• Polarizability: 47.473343 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds