9a-O-ethyl 1-O,2-O-dimethyl (1S,2R,3S,8aS,9aR)-6-methyl-7-oxo-3-[4-(trifluoromethyl)phenyl]-2,3,5,8,8a,9-hexahydro-1H-cyclopenta[f]indolizine-1,2,9a-tricarboxylate

C26H28F3NO7 — CID 71560751

IUPAC9a-O-ethyl 1-O,2-O-dimethyl (1S,2R,3S,8aS,9aR)-6-methyl-7-oxo-3-[4-(trifluoromethyl)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](c1ccc(C(F)(F)F)cc1)[C@H](C(=O)OC)[C@@H]2C(=O)OC
InChIInChI=1S/C26H28F3NO7/c1-5-37-24(34)25-11-15-10-18(31)13(2)17(15)12-30(25)21(14-6-8-16(9-7-14)26(27,28)29)19(22(32)35-3)20(25)23(33)36-4/h6-9,15,19-21H,5,10-12H2,1-4H3/t15-,19-,20-,21-,25-/m1/s1
InChIKeyQORCLCHWIHMNIW-IJASIZKZSA-N
MW523.50 g/mol
LogP3.25
Rot. Bonds5

About 9a-O-ethyl 1-O,2-O-dimethyl (1S,2R,3S,8aS,9aR)-6-methyl-7-oxo-3-[4-(trifluoromethyl)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-[4-(trifluoromethyl)phenyl]-2,3,5,8,8a,9-hexahydro-1H-cyclopenta[f]indolizine-1,2,9a-tricarboxylate (PubChem CID 71560751) has the molecular formula C26H28F3NO7 and a molecular weight of 523.50 g/mol. Its IUPAC name is 9a-O-ethyl 1-O,2-O-dimethyl (1S,2R,3S,8aS,9aR)-6-methyl-7-oxo-3-[4-(trifluoromethyl)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-[4-(trifluoromethyl)phenyl]-2,3,5,8,8a,9-hexahydro-1H-cyclopenta[f]indolizine-1,2,9a-tricarboxylate
PubChem CID71560751
Molecular FormulaC26H28F3NO7
Molecular Weight523.50 g/mol
Exact Mass523.18
IUPAC Name9a-O-ethyl 1-O,2-O-dimethyl (1S,2R,3S,8aS,9aR)-6-methyl-7-oxo-3-[4-(trifluoromethyl)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](c1ccc(C(F)(F)F)cc1)[C@H](C(=O)OC)[C@@H]2C(=O)OC
InChIInChI=1S/C26H28F3NO7/c1-5-37-24(34)25-11-15-10-18(31)13(2)17(15)12-30(25)21(14-6-8-16(9-7-14)26(27,28)29)19(22(32)35-3)20(25)23(33)36-4/h6-9,15,19-21H,5,10-12H2,1-4H3/t15-,19-,20-,21-,25-/m1/s1
InChIKeyQORCLCHWIHMNIW-IJASIZKZSA-N
XLogP3.25
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.50
LogP ≤ 53.25
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-[4-(trifluoromethyl)phenyl]-2,3,5,8,8a,9-hexahydro-1H-cyclopenta[f]indolizine-1,2,9a-tricarboxylate with MolForge

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Related Compounds

ethyl (7S,9R,10S,14R,15S)-5,11,13-trioxo-12-phenyl-15-[4-(trifluoromethyl)phenyl]-1,12-diazatetracyclo[7.6.0.03,7.010,14]pentadec-3-ene-9-carboxylate
CID 71559804
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
ethyl (7S,9R,10S,14R,15S)-15-(4-methoxyphenyl)-5,11,13-trioxo-12-phenyl-1,12-diazatetracyclo[7.6.0.03,7.010,14]pentadec-3-ene-9-carboxylate
CID 71560506
trans-1-O-tert-butyl 2-O-ethyl (1R,2R)-1-[4-(trifluoromethyl)phenyl]cyclopropane-1,2-dicarboxylate
CID 135067376
ethyl (2S,3R)-3-[4-(trifluoromethyl)phenyl]oxirane-2-carboxylate
CID 102056771
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CID 100971862
ethyl 1-[(2-bromoacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclopropane-1-carboxylate
CID 146435290
ethyl (2R,4S,5R)-2,5-bis[4-(trifluoromethyl)phenyl]-1,3-dioxolane-4-carboxylate
CID 23239561
methyl (4R,5R,6R)-1-(2-ethoxy-2-oxoethyl)-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate
CID 16759672
ethyl (1R,6S)-2-oxo-6-phenyl-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate
CID 1267087
tetramethyl (1S,5R,6S,7S,9S)-3,5-dihydroxy-7-[4-(trifluoromethyl)phenyl]bicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate
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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-[4-(trifluoromethyl)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-[4-(trifluoromethyl)phenyl]-2,3,5,8,8a,9-hexahydro-1H-cyclopenta[f]indolizine-1,2,9a-tricarboxylate (CID 71560751) is 9a-O-ethyl 1-O,2-O-dimethyl (1S,2R,3S,8aS,9aR)-6-methyl-7-oxo-3-[4-(trifluoromethyl)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-[4-(trifluoromethyl)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-[4-(trifluoromethyl)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](c1ccc(C(F)(F)F)cc1)[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-[4-(trifluoromethyl)phenyl]-2,3,5,8,8a,9-hexahydro-1H-cyclopenta[f]indolizine-1,2,9a-tricarboxylate?
The InChIKey is QORCLCHWIHMNIW-IJASIZKZSA-N. The full InChI is InChI=1S/C26H28F3NO7/c1-5-37-24(34)25-11-15-10-18(31)13(2)17(15)12-30(25)21(14-6-8-16(9-7-14)26(27,28)29)19(22(32)35-3)20(25)23(33)36-4/h6-9,15,19-21H,5,10-12H2,1-4H3/t15-,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-[4-(trifluoromethyl)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-[4-(trifluoromethyl)phenyl]-2,3,5,8,8a,9-hexahydro-1H-cyclopenta[f]indolizine-1,2,9a-tricarboxylate has a molecular weight of 523.50 g/mol, XLogP of 3.25, 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-[4-(trifluoromethyl)phenyl]-2,3,5,8,8a,9-hexahydro-1H-cyclopenta[f]indolizine-1,2,9a-tricarboxylate is sourced from PubChem (CID 71560751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).