2-tert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-(oxiran-2-ylmethoxymethyl)phenol

C36H52N2O4 — CID 136802701

IUPAC2-tert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-(oxiran-2-ylmethoxymethyl)phenol
SMILESCC(C)(C)c1cc(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cc(COCC3CO3)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C36H52N2O4/c1-34(2,3)26-16-25(33(40)29(17-26)36(7,8)9)19-38-31-13-11-10-12-30(31)37-18-24-14-23(20-41-21-27-22-42-27)15-28(32(24)39)35(4,5)6/h14-19,27,30-31,39-40H,10-13,20-22H2,1-9H3/b37-18+,38-19+/t27?,30-,31-/m1/s1
InChIKeyXZOIDSIKJWSTIG-NNHUJHEUSA-N
MW576.82 g/mol
LogP7.75
Rot. Bonds8

About 2-tert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-(oxiran-2-ylmethoxymethyl)phenol

2-tert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-(oxiran-2-ylmethoxymethyl)phenol (PubChem CID 136802701) has the molecular formula C36H52N2O4 and a molecular weight of 576.82 g/mol. Its IUPAC name is 2-tert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-(oxiran-2-ylmethoxymethyl)phenol.

Molecular Properties

Compound Name2-tert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-(oxiran-2-ylmethoxymethyl)phenol
PubChem CID136802701
Molecular FormulaC36H52N2O4
Molecular Weight576.82 g/mol
Exact Mass576.39
IUPAC Name2-tert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-(oxiran-2-ylmethoxymethyl)phenol
SMILESCC(C)(C)c1cc(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cc(COCC3CO3)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C36H52N2O4/c1-34(2,3)26-16-25(33(40)29(17-26)36(7,8)9)19-38-31-13-11-10-12-30(31)37-18-24-14-23(20-41-21-27-22-42-27)15-28(32(24)39)35(4,5)6/h14-19,27,30-31,39-40H,10-13,20-22H2,1-9H3/b37-18+,38-19+/t27?,30-,31-/m1/s1
InChIKeyXZOIDSIKJWSTIG-NNHUJHEUSA-N
XLogP7.75
TPSA86.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.82
LogP ≤ 57.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-(oxiran-2-ylmethoxymethyl)phenol?
The IUPAC name of 2-tert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-(oxiran-2-ylmethoxymethyl)phenol (CID 136802701) is 2-tert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-(oxiran-2-ylmethoxymethyl)phenol.
What is the SMILES notation for 2-tert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-(oxiran-2-ylmethoxymethyl)phenol?
The canonical SMILES for 2-tert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-(oxiran-2-ylmethoxymethyl)phenol is CC(C)(C)c1cc(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cc(COCC3CO3)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-tert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-(oxiran-2-ylmethoxymethyl)phenol?
The InChIKey is XZOIDSIKJWSTIG-NNHUJHEUSA-N. The full InChI is InChI=1S/C36H52N2O4/c1-34(2,3)26-16-25(33(40)29(17-26)36(7,8)9)19-38-31-13-11-10-12-30(31)37-18-24-14-23(20-41-21-27-22-42-27)15-28(32(24)39)35(4,5)6/h14-19,27,30-31,39-40H,10-13,20-22H2,1-9H3/b37-18+,38-19+/t27?,30-,31-/m1/s1.
What are the key properties of 2-tert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-(oxiran-2-ylmethoxymethyl)phenol?
2-tert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-(oxiran-2-ylmethoxymethyl)phenol has a molecular weight of 576.82 g/mol, XLogP of 7.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-(oxiran-2-ylmethoxymethyl)phenol is sourced from PubChem (CID 136802701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).