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

C38H43NO7 — CID 135067007

IUPAC3-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
SMILESCOC(=O)C1=C(C(=O)OC)[C@H](c2cccc(OC)c2)N(c2ccccc2)[C@H]1C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1
InChIInChI=1S/C38H43NO7/c1-24-20-21-29(38(2,3)26-15-9-7-10-16-26)30(22-24)46-37(42)34-32(36(41)45-6)31(35(40)44-5)33(25-14-13-19-28(23-25)43-4)39(34)27-17-11-8-12-18-27/h7-19,23-24,29-30,33-34H,20-22H2,1-6H3/t24-,29-,30-,33+,34-/m1/s1
InChIKeyGECOXJPWTPBXKX-IDNFJDEPSA-N
MW625.76 g/mol
LogP6.59
Rot. Bonds9

About 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

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 (PubChem CID 135067007) has the molecular formula C38H43NO7 and a molecular weight of 625.76 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-(3-methoxyphenyl)-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-(3-methoxyphenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
PubChem CID135067007
Molecular FormulaC38H43NO7
Molecular Weight625.76 g/mol
Exact Mass625.30
IUPAC Name3-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
SMILESCOC(=O)C1=C(C(=O)OC)[C@H](c2cccc(OC)c2)N(c2ccccc2)[C@H]1C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1
InChIInChI=1S/C38H43NO7/c1-24-20-21-29(38(2,3)26-15-9-7-10-16-26)30(22-24)46-37(42)34-32(36(41)45-6)31(35(40)44-5)33(25-14-13-19-28(23-25)43-4)39(34)27-17-11-8-12-18-27/h7-19,23-24,29-30,33-34H,20-22H2,1-6H3/t24-,29-,30-,33+,34-/m1/s1
InChIKeyGECOXJPWTPBXKX-IDNFJDEPSA-N
XLogP6.59
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.76
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(3-methoxyphenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate with MolForge

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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-(3-methoxyphenyl)-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-(3-methoxyphenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate (CID 135067007) is 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.
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-(3-methoxyphenyl)-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-(3-methoxyphenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate is COC(=O)C1=C(C(=O)OC)[C@H](c2cccc(OC)c2)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-(3-methoxyphenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate?
The InChIKey is GECOXJPWTPBXKX-IDNFJDEPSA-N. The full InChI is InChI=1S/C38H43NO7/c1-24-20-21-29(38(2,3)26-15-9-7-10-16-26)30(22-24)46-37(42)34-32(36(41)45-6)31(35(40)44-5)33(25-14-13-19-28(23-25)43-4)39(34)27-17-11-8-12-18-27/h7-19,23-24,29-30,33-34H,20-22H2,1-6H3/t24-,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-(3-methoxyphenyl)-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-(3-methoxyphenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate has a molecular weight of 625.76 g/mol, XLogP of 6.59, 9 rotatable bonds, 0 hydrogen bond donors, and 8 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-(3-methoxyphenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate is sourced from PubChem (CID 135067007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).