1-tert-butyl 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-4H-chromen-7-yl] (2S)-pyrrolidine-1,2-dicarboxylate

• ChemBase ID: 182336
• Molecular Formular: C27H27NO8
• Molecular Mass: 493.50518
• Monoisotopic Mass: 493.17366683
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)[C@H]1N(C(=O)OC(C)(C)C)CCC1)cc2)c1cc2c(OCCO2)cc1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)OC(C)(C)C)Oc1ccc2c(c1)occ(c2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C27H27NO8/c1-27(2,3)36-26(31)28-10-4-5-20(28)25(30)35-17-7-8-18-22(14-17)34-15-19(24(18)29)16-6-9-21-23(13-16)33-12-11-32-21/h6-9,13-15,20H,4-5,10-12H2,1-3H3/t20-/m0/s1
• InChIKey: FGOKVXJKWSYKIE-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-4H-chromen-7-yl] (2S)-pyrrolidine-1,2-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl] (2S)-pyrrolidine-1,2-dicarboxylate

Database IDs

• PubChem SID: 164238246
• PubChem CID: 983942

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.8673592
• LogD (pH = 7.4): 3.8673592
• Log P: 3.8673592
• Molar Refractivity: 128.2457 cm^3
• Polarizability: 49.97228 Å^3
• Polar Surface Area: 100.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds