[3-tert-butyl-5-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-hydroxyphenyl] cyclooct-4-ene-1-carboxylate

C41H58N2O4 — CID 136658377

About [3-tert-butyl-5-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-hydroxyphenyl] cyclooct-4-ene-1-carboxylate

[3-tert-butyl-5-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-hydroxyphenyl] cyclooct-4-ene-1-carboxylate (PubChem CID 136658377) has the molecular formula C41H58N2O4 and a molecular weight of 642.93 g/mol. Its IUPAC name is [3-tert-butyl-5-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-hydroxyphenyl] cyclooct-4-ene-1-carboxylate.

Molecular Properties

• Compound Name: [3-tert-butyl-5-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-hydroxyphenyl] cyclooct-4-ene-1-carboxylate
• PubChem CID: 136658377
• Molecular Formula: C41H58N2O4
• Molecular Weight: 642.93 g/mol
• Exact Mass: 642.44
• IUPAC Name: [3-tert-butyl-5-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-hydroxyphenyl] cyclooct-4-ene-1-carboxylate
• SMILES: CC(C)(C)c1cc(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cc(OC(=O)C3CCC=CCCC3)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C41H58N2O4/c1-39(2,3)30-21-28(36(44)32(23-30)40(4,5)6)25-42-34-19-15-16-20-35(34)43-26-29-22-31(24-33(37(29)45)41(7,8)9)47-38(46)27-17-13-11-10-12-14-18-27/h10-11,21-27,34-35,44-45H,12-20H2,1-9H3/b11-10?,42-25+,43-26+/t27?,34-,35-/m1/s1
• InChIKey: IIUCQKVAJCGXQU-GGQJJXENSA-N
• XLogP: 9.88
• TPSA: 91.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.93
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-tert-butyl-5-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-hydroxyphenyl] cyclooct-4-ene-1-carboxylate?

The IUPAC name of [3-tert-butyl-5-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-hydroxyphenyl] cyclooct-4-ene-1-carboxylate (CID 136658377) is [3-tert-butyl-5-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-hydroxyphenyl] cyclooct-4-ene-1-carboxylate.

What is the SMILES notation for [3-tert-butyl-5-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-hydroxyphenyl] cyclooct-4-ene-1-carboxylate?

The canonical SMILES for [3-tert-butyl-5-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-hydroxyphenyl] cyclooct-4-ene-1-carboxylate is CC(C)(C)c1cc(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cc(OC(=O)C3CCC=CCCC3)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.

What is the InChIKey of [3-tert-butyl-5-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-hydroxyphenyl] cyclooct-4-ene-1-carboxylate?

The InChIKey is IIUCQKVAJCGXQU-GGQJJXENSA-N. The full InChI is InChI=1S/C41H58N2O4/c1-39(2,3)30-21-28(36(44)32(23-30)40(4,5)6)25-42-34-19-15-16-20-35(34)43-26-29-22-31(24-33(37(29)45)41(7,8)9)47-38(46)27-17-13-11-10-12-14-18-27/h10-11,21-27,34-35,44-45H,12-20H2,1-9H3/b11-10?,42-25+,43-26+/t27?,34-,35-/m1/s1.

What are the key properties of [3-tert-butyl-5-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-hydroxyphenyl] cyclooct-4-ene-1-carboxylate?

[3-tert-butyl-5-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-hydroxyphenyl] cyclooct-4-ene-1-carboxylate has a molecular weight of 642.93 g/mol, XLogP of 9.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-tert-butyl-5-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-hydroxyphenyl] cyclooct-4-ene-1-carboxylate is sourced from PubChem (CID 136658377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).