3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxo-4H-chromen-7-yl (2S)-1-[(tert-butoxy)methyl]pyrrolidine-2-carboxylate

• ChemBase ID: 192558
• Molecular Formular: C29H33NO7
• Molecular Mass: 507.57482
• Monoisotopic Mass: 507.2257024
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)[C@H]1N(COC(C)(C)C)CCC1)cc2)c1cc2c(OCCCO2)cc1
• Canonical SMILES: O=C([C@@H]1CCCN1COC(C)(C)C)Oc1ccc2c(c1)oc(c(c2=O)c1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C29H33NO7/c1-18-26(19-8-11-23-25(15-19)34-14-6-13-33-23)27(31)21-10-9-20(16-24(21)36-18)37-28(32)22-7-5-12-30(22)17-35-29(2,3)4/h8-11,15-16,22H,5-7,12-14,17H2,1-4H3/t22-/m0/s1
• InChIKey: ZCESLVURGIKSDJ-QFIPXVFZSA-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 (2S)-1-[(tert-butoxy)methyl]pyrrolidine-2-carboxylate
• IUPAC Traditional name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl (2S)-1-(tert-butoxymethyl)pyrrolidine-2-carboxylate

Database IDs

• PubChem SID: 164248468
• PubChem CID: 6352187

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.3234067
• LogD (pH = 7.4): 4.3460355
• Log P: 4.3463316
• Molar Refractivity: 138.8884 cm^3
• Polarizability: 53.9213 Å^3
• Polar Surface Area: 83.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds