1-tert-butyl 2-{4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl} (2S)-pyrrolidine-1,2-dicarboxylate

• ChemBase ID: 196907
• Molecular Formular: C24H29NO6
• Molecular Mass: 427.49016
• Monoisotopic Mass: 427.19948765
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(=O)[C@H]1N(C(=O)OC(C)(C)C)CCC1)CCCC3
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)OC(C)(C)C)Oc1ccc2c(c1C)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C24H29NO6/c1-14-19(12-11-16-15-8-5-6-9-17(15)21(26)30-20(14)16)29-22(27)18-10-7-13-25(18)23(28)31-24(2,3)4/h11-12,18H,5-10,13H2,1-4H3/t18-/m0/s1
• InChIKey: KYFBYWJFTIXMHL-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 2-{4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl} (2S)-pyrrolidine-1,2-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 2-{4-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl} (2S)-pyrrolidine-1,2-dicarboxylate

Database IDs

• PubChem SID: 164252817
• PubChem CID: 7083848

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.433796
• LogD (pH = 7.4): 4.433796
• Log P: 4.433796
• Molar Refractivity: 114.1768 cm^3
• Polarizability: 44.468773 Å^3
• Polar Surface Area: 82.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Derivatives & analogs of Natural Compounds