9a-O-ethyl 1-O,2-O-dimethyl (1S,2R,3S,8aS,9aR)-6-methyl-7-oxo-3-phenyl-2,3,5,8,8a,9-hexahydro-1H-cyclopenta[f]indolizine-1,2,9a-tricarboxylate

C25H29NO7 — CID 71560637

IUPAC9a-O-ethyl 1-O,2-O-dimethyl (1S,2R,3S,8aS,9aR)-6-methyl-7-oxo-3-phenyl-2,3,5,8,8a,9-hexahydro-1H-cyclopenta[f]indolizine-1,2,9a-tricarboxylate
SMILESCCOC(=O)[C@]12C[C@H]3CC(=O)C(C)=C3CN1[C@H](c1ccccc1)[C@H](C(=O)OC)[C@@H]2C(=O)OC
InChIInChI=1S/C25H29NO7/c1-5-33-24(30)25-12-16-11-18(27)14(2)17(16)13-26(25)21(15-9-7-6-8-10-15)19(22(28)31-3)20(25)23(29)32-4/h6-10,16,19-21H,5,11-13H2,1-4H3/t16-,19-,20-,21-,25-/m1/s1
InChIKeyDURBSYVWNDELED-SJWHBQIWSA-N
MW455.51 g/mol
LogP2.23
Rot. Bonds5

About 9a-O-ethyl 1-O,2-O-dimethyl (1S,2R,3S,8aS,9aR)-6-methyl-7-oxo-3-phenyl-2,3,5,8,8a,9-hexahydro-1H-cyclopenta[f]indolizine-1,2,9a-tricarboxylate

9a-O-ethyl 1-O,2-O-dimethyl (1S,2R,3S,8aS,9aR)-6-methyl-7-oxo-3-phenyl-2,3,5,8,8a,9-hexahydro-1H-cyclopenta[f]indolizine-1,2,9a-tricarboxylate (PubChem CID 71560637) has the molecular formula C25H29NO7 and a molecular weight of 455.51 g/mol. Its IUPAC name is 9a-O-ethyl 1-O,2-O-dimethyl (1S,2R,3S,8aS,9aR)-6-methyl-7-oxo-3-phenyl-2,3,5,8,8a,9-hexahydro-1H-cyclopenta[f]indolizine-1,2,9a-tricarboxylate.

Molecular Properties

Compound Name9a-O-ethyl 1-O,2-O-dimethyl (1S,2R,3S,8aS,9aR)-6-methyl-7-oxo-3-phenyl-2,3,5,8,8a,9-hexahydro-1H-cyclopenta[f]indolizine-1,2,9a-tricarboxylate
PubChem CID71560637
Molecular FormulaC25H29NO7
Molecular Weight455.51 g/mol
Exact Mass455.19
IUPAC Name9a-O-ethyl 1-O,2-O-dimethyl (1S,2R,3S,8aS,9aR)-6-methyl-7-oxo-3-phenyl-2,3,5,8,8a,9-hexahydro-1H-cyclopenta[f]indolizine-1,2,9a-tricarboxylate
SMILESCCOC(=O)[C@]12C[C@H]3CC(=O)C(C)=C3CN1[C@H](c1ccccc1)[C@H](C(=O)OC)[C@@H]2C(=O)OC
InChIInChI=1S/C25H29NO7/c1-5-33-24(30)25-12-16-11-18(27)14(2)17(16)13-26(25)21(15-9-7-6-8-10-15)19(22(28)31-3)20(25)23(29)32-4/h6-10,16,19-21H,5,11-13H2,1-4H3/t16-,19-,20-,21-,25-/m1/s1
InChIKeyDURBSYVWNDELED-SJWHBQIWSA-N
XLogP2.23
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 9a-O-ethyl 1-O,2-O-dimethyl (1S,2R,3S,8aS,9aR)-6-methyl-7-oxo-3-phenyl-2,3,5,8,8a,9-hexahydro-1H-cyclopenta[f]indolizine-1,2,9a-tricarboxylate with MolForge

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Related Compounds

9a-O-ethyl 1-O,2-O-dimethyl (1S,2R,3S,8aS,9aR)-7-oxo-3-[4-(trifluoromethyl)phenyl]-2,3,5,8,8a,9-hexahydro-1H-cyclopenta[f]indolizine-1,2,9a-tricarboxylate
CID 71560636
3-O,4-O-diethyl 2-O-methyl (2S,3R,4S,5R)-5-(4-fluorophenyl)-2-methylpyrrolidine-2,3,4-tricarboxylate
CID 134954681
2-O-ethyl 3-O,4-O-dimethyl (2R,3S,4R,5S)-2-prop-2-enyl-1-prop-2-ynyl-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3,4-tricarboxylate
CID 135072898
trimethyl (2S,3S,4S,5R)-5-phenylpyrrolidine-2,3,4-tricarboxylate
CID 12012190
2-O-ethyl 4-O-methyl 1-methyl-5-phenylpyrrolidine-2,4-dicarboxylate
CID 13659506
trimethyl (2S,3R,4S,5R)-5-phenylpyrrolidine-2,3,4-tricarboxylate
CID 59045128
(1S,2S,6S,9R)-6-phenyl-4,11-dioxa-7-azatricyclo[7.4.0.02,7]tridecane-3,10-dione
CID 10957127
dimethyl (4S,7R,8R,8aS)-1-oxo-4-phenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate
CID 11163387
trimethyl (2R,3S,4R,5S)-2-methyl-5-phenylpyrrolidine-2,3,4-tricarboxylate
CID 14004765
2-O-ethyl 3-O-methyl 1-methyl-5-phenylpyrrolidine-2,3-dicarboxylate
CID 14031404
trimethyl (2R,3S,4R,5S)-5-phenylpyrrolidine-2,3,4-tricarboxylate
CID 14062313
trimethyl (2R,3R,4R,5S)-5-phenylpyrrolidine-2,3,4-tricarboxylate
CID 14062314

Frequently Asked Questions

What is the IUPAC name of 9a-O-ethyl 1-O,2-O-dimethyl (1S,2R,3S,8aS,9aR)-6-methyl-7-oxo-3-phenyl-2,3,5,8,8a,9-hexahydro-1H-cyclopenta[f]indolizine-1,2,9a-tricarboxylate?
The IUPAC name of 9a-O-ethyl 1-O,2-O-dimethyl (1S,2R,3S,8aS,9aR)-6-methyl-7-oxo-3-phenyl-2,3,5,8,8a,9-hexahydro-1H-cyclopenta[f]indolizine-1,2,9a-tricarboxylate (CID 71560637) is 9a-O-ethyl 1-O,2-O-dimethyl (1S,2R,3S,8aS,9aR)-6-methyl-7-oxo-3-phenyl-2,3,5,8,8a,9-hexahydro-1H-cyclopenta[f]indolizine-1,2,9a-tricarboxylate.
What is the SMILES notation for 9a-O-ethyl 1-O,2-O-dimethyl (1S,2R,3S,8aS,9aR)-6-methyl-7-oxo-3-phenyl-2,3,5,8,8a,9-hexahydro-1H-cyclopenta[f]indolizine-1,2,9a-tricarboxylate?
The canonical SMILES for 9a-O-ethyl 1-O,2-O-dimethyl (1S,2R,3S,8aS,9aR)-6-methyl-7-oxo-3-phenyl-2,3,5,8,8a,9-hexahydro-1H-cyclopenta[f]indolizine-1,2,9a-tricarboxylate is CCOC(=O)[C@]12C[C@H]3CC(=O)C(C)=C3CN1[C@H](c1ccccc1)[C@H](C(=O)OC)[C@@H]2C(=O)OC.
What is the InChIKey of 9a-O-ethyl 1-O,2-O-dimethyl (1S,2R,3S,8aS,9aR)-6-methyl-7-oxo-3-phenyl-2,3,5,8,8a,9-hexahydro-1H-cyclopenta[f]indolizine-1,2,9a-tricarboxylate?
The InChIKey is DURBSYVWNDELED-SJWHBQIWSA-N. The full InChI is InChI=1S/C25H29NO7/c1-5-33-24(30)25-12-16-11-18(27)14(2)17(16)13-26(25)21(15-9-7-6-8-10-15)19(22(28)31-3)20(25)23(29)32-4/h6-10,16,19-21H,5,11-13H2,1-4H3/t16-,19-,20-,21-,25-/m1/s1.
What are the key properties of 9a-O-ethyl 1-O,2-O-dimethyl (1S,2R,3S,8aS,9aR)-6-methyl-7-oxo-3-phenyl-2,3,5,8,8a,9-hexahydro-1H-cyclopenta[f]indolizine-1,2,9a-tricarboxylate?
9a-O-ethyl 1-O,2-O-dimethyl (1S,2R,3S,8aS,9aR)-6-methyl-7-oxo-3-phenyl-2,3,5,8,8a,9-hexahydro-1H-cyclopenta[f]indolizine-1,2,9a-tricarboxylate has a molecular weight of 455.51 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9a-O-ethyl 1-O,2-O-dimethyl (1S,2R,3S,8aS,9aR)-6-methyl-7-oxo-3-phenyl-2,3,5,8,8a,9-hexahydro-1H-cyclopenta[f]indolizine-1,2,9a-tricarboxylate is sourced from PubChem (CID 71560637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).