3-O,4-O-dimethyl 2-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,5S)-5-(4-methylphenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate

C38H43NO6 — CID 135067188

IUPAC3-O,4-O-dimethyl 2-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,5S)-5-(4-methylphenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@H](c2ccc(C)cc2)N(c2ccccc2)[C@H]1C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1
InChIInChI=1S/C38H43NO6/c1-24-17-20-26(21-18-24)33-31(35(40)43-5)32(36(41)44-6)34(39(33)28-15-11-8-12-16-28)37(42)45-30-23-25(2)19-22-29(30)38(3,4)27-13-9-7-10-14-27/h7-18,20-21,25,29-30,33-34H,19,22-23H2,1-6H3/t25-,29-,30-,33+,34-/m1/s1
InChIKeyZPFAFJPTVAGIEI-VPCSDPPBSA-N
MW609.76 g/mol
LogP6.89
Rot. Bonds8

About 3-O,4-O-dimethyl 2-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,5S)-5-(4-methylphenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate

3-O,4-O-dimethyl 2-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,5S)-5-(4-methylphenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate (PubChem CID 135067188) has the molecular formula C38H43NO6 and a molecular weight of 609.76 g/mol. Its IUPAC name is 3-O,4-O-dimethyl 2-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,5S)-5-(4-methylphenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate.

Molecular Properties

Compound Name3-O,4-O-dimethyl 2-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,5S)-5-(4-methylphenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
PubChem CID135067188
Molecular FormulaC38H43NO6
Molecular Weight609.76 g/mol
Exact Mass609.31
IUPAC Name3-O,4-O-dimethyl 2-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,5S)-5-(4-methylphenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@H](c2ccc(C)cc2)N(c2ccccc2)[C@H]1C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1
InChIInChI=1S/C38H43NO6/c1-24-17-20-26(21-18-24)33-31(35(40)43-5)32(36(41)44-6)34(39(33)28-15-11-8-12-16-28)37(42)45-30-23-25(2)19-22-29(30)38(3,4)27-13-9-7-10-14-27/h7-18,20-21,25,29-30,33-34H,19,22-23H2,1-6H3/t25-,29-,30-,33+,34-/m1/s1
InChIKeyZPFAFJPTVAGIEI-VPCSDPPBSA-N
XLogP6.89
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.76
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-O,4-O-dimethyl 2-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,5S)-5-(4-methylphenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate with MolForge

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Related Compounds

trimethyl (2R,5S)-5-(4-methylphenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
CID 11292752
trimethyl (2R,5S)-1,5-diphenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
CID 101254394
trimethyl (2S,5R)-1,5-diphenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
CID 135003382
trimethyl (2S,5R)-5-(4-methylphenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
CID 135003407
3-O,4-O-dimethyl 2-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,5S)-1,5-diphenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
CID 135066766
3-O,4-O-dimethyl 2-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,5S)-1-(4-methoxyphenyl)-5-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
CID 135066768
3-O,4-O-dimethyl 2-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,5S)-1-(4-bromophenyl)-5-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
CID 135066769
3-O,4-O-dimethyl 2-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,5S)-5-(3-methoxyphenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
CID 135067007
3-O,4-O-dimethyl 2-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,5S)-1-(3-chlorophenyl)-5-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
CID 135067186
3-O,4-O-dimethyl 2-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,5S)-1-(4-chlorophenyl)-5-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
CID 135067187
3-O,4-O-dimethyl 2-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,5S)-5-(4-methoxyphenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
CID 135067189
3-O,4-O-dimethyl 2-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,5S)-5-(4-nitrophenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
CID 135067190

Frequently Asked Questions

What is the IUPAC name of 3-O,4-O-dimethyl 2-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,5S)-5-(4-methylphenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate?
The IUPAC name of 3-O,4-O-dimethyl 2-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,5S)-5-(4-methylphenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate (CID 135067188) is 3-O,4-O-dimethyl 2-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,5S)-5-(4-methylphenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate.
What is the SMILES notation for 3-O,4-O-dimethyl 2-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,5S)-5-(4-methylphenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate?
The canonical SMILES for 3-O,4-O-dimethyl 2-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,5S)-5-(4-methylphenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate is COC(=O)C1=C(C(=O)OC)[C@H](c2ccc(C)cc2)N(c2ccccc2)[C@H]1C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1.
What is the InChIKey of 3-O,4-O-dimethyl 2-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,5S)-5-(4-methylphenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate?
The InChIKey is ZPFAFJPTVAGIEI-VPCSDPPBSA-N. The full InChI is InChI=1S/C38H43NO6/c1-24-17-20-26(21-18-24)33-31(35(40)43-5)32(36(41)44-6)34(39(33)28-15-11-8-12-16-28)37(42)45-30-23-25(2)19-22-29(30)38(3,4)27-13-9-7-10-14-27/h7-18,20-21,25,29-30,33-34H,19,22-23H2,1-6H3/t25-,29-,30-,33+,34-/m1/s1.
What are the key properties of 3-O,4-O-dimethyl 2-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,5S)-5-(4-methylphenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate?
3-O,4-O-dimethyl 2-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,5S)-5-(4-methylphenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate has a molecular weight of 609.76 g/mol, XLogP of 6.89, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O,4-O-dimethyl 2-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,5S)-5-(4-methylphenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate is sourced from PubChem (CID 135067188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).