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

C37H41NO6 — CID 135066766

About 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

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 (PubChem CID 135066766) has the molecular formula C37H41NO6 and a molecular weight of 595.74 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)-1,5-diphenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate.

Molecular Properties

• Compound Name: 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
• PubChem CID: 135066766
• Molecular Formula: C37H41NO6
• Molecular Weight: 595.74 g/mol
• Exact Mass: 595.29
• IUPAC Name: 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
• SMILES: COC(=O)C1=C(C(=O)OC)[C@H](c2ccccc2)N(c2ccccc2)[C@H]1C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1
• InChI: InChI=1S/C37H41NO6/c1-24-21-22-28(37(2,3)26-17-11-7-12-18-26)29(23-24)44-36(41)33-31(35(40)43-5)30(34(39)42-4)32(25-15-9-6-10-16-25)38(33)27-19-13-8-14-20-27/h6-20,24,28-29,32-33H,21-23H2,1-5H3/t24-,28-,29-,32+,33-/m1/s1
• InChIKey: UHRBCEIWKWBWJB-WQRYILKSSA-N
• XLogP: 6.58
• TPSA: 82.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.74
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

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)-1,5-diphenyl-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)-1,5-diphenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate (CID 135066766) is 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.

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)-1,5-diphenyl-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)-1,5-diphenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate is COC(=O)C1=C(C(=O)OC)[C@H](c2ccccc2)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)-1,5-diphenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate?

The InChIKey is UHRBCEIWKWBWJB-WQRYILKSSA-N. The full InChI is InChI=1S/C37H41NO6/c1-24-21-22-28(37(2,3)26-17-11-7-12-18-26)29(23-24)44-36(41)33-31(35(40)43-5)30(34(39)42-4)32(25-15-9-6-10-16-25)38(33)27-19-13-8-14-20-27/h6-20,24,28-29,32-33H,21-23H2,1-5H3/t24-,28-,29-,32+,33-/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)-1,5-diphenyl-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)-1,5-diphenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate has a molecular weight of 595.74 g/mol, XLogP of 6.58, 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)-1,5-diphenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate is sourced from PubChem (CID 135066766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).