3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxo-4H-chromen-7-yl 6-{[(tert-butoxy)carbonyl]amino}hexanoate

• ChemBase ID: 184323
• Molecular Formular: C30H35NO8
• Molecular Mass: 537.6008
• Monoisotopic Mass: 537.23626709
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)CCCCCNC(=O)OC(C)(C)C)cc2)c1cc2c(OCCCO2)cc1
• Canonical SMILES: O=C(Oc1ccc2c(c1)oc(c(c2=O)c1ccc2c(c1)OCCCO2)C)CCCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C30H35NO8/c1-19-27(20-10-13-23-25(17-20)36-16-8-15-35-23)28(33)22-12-11-21(18-24(22)37-19)38-26(32)9-6-5-7-14-31-29(34)39-30(2,3)4/h10-13,17-18H,5-9,14-16H2,1-4H3,(H,31,34)
• InChIKey: NLPHNXTUUYXECB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxo-4H-chromen-7-yl 6-{[(tert-butoxy)carbonyl]amino}hexanoate
• IUPAC Traditional name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl 6-[(tert-butoxycarbonyl)amino]hexanoate

Database IDs

• PubChem SID: 164240233
• PubChem CID: 1779145

CALCULATED PROPERTIES

• Acid pKa: 15.176574
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.702773
• LogD (pH = 7.4): 4.702773
• Log P: 4.702773
• Molar Refractivity: 145.4036 cm^3
• Polarizability: 56.194397 Å^3
• Polar Surface Area: 109.39 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds