[(1R,3S,4S)-3-methyl-2,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl] 2,2,2-trichloroethanimidate

C31H34Cl3NO4 — CID 58059617

IUPAC[(1R,3S,4S)-3-methyl-2,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/O[C@@H]1CC(COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](C)C1OCc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C31H34Cl3NO4/c1-22-28(37-19-24-13-7-3-8-14-24)26(21-36-18-23-11-5-2-6-12-23)17-27(39-30(35)31(32,33)34)29(22)38-20-25-15-9-4-10-16-25/h2-16,22,26-29,35H,17-21H2,1H3/b35-30+/t22-,26?,27+,28+,29?/m0/s1
InChIKeyZPPCMWRZAZSDCJ-YVOPYXGESA-N
MW590.98 g/mol
LogP7.76
Rot. Bonds11

About [(1R,3S,4S)-3-methyl-2,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl] 2,2,2-trichloroethanimidate

[(1R,3S,4S)-3-methyl-2,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl] 2,2,2-trichloroethanimidate (PubChem CID 58059617) has the molecular formula C31H34Cl3NO4 and a molecular weight of 590.98 g/mol. Its IUPAC name is [(1R,3S,4S)-3-methyl-2,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(1R,3S,4S)-3-methyl-2,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl] 2,2,2-trichloroethanimidate
PubChem CID58059617
Molecular FormulaC31H34Cl3NO4
Molecular Weight590.98 g/mol
Exact Mass589.16
IUPAC Name[(1R,3S,4S)-3-methyl-2,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/O[C@@H]1CC(COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](C)C1OCc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C31H34Cl3NO4/c1-22-28(37-19-24-13-7-3-8-14-24)26(21-36-18-23-11-5-2-6-12-23)17-27(39-30(35)31(32,33)34)29(22)38-20-25-15-9-4-10-16-25/h2-16,22,26-29,35H,17-21H2,1H3/b35-30+/t22-,26?,27+,28+,29?/m0/s1
InChIKeyZPPCMWRZAZSDCJ-YVOPYXGESA-N
XLogP7.76
TPSA60.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.98
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[(1S,3S,4S)-5-[bis(phenylmethoxy)phosphoryloxymethyl]-2,3,4-trimethylcyclohexyl] 2,2,2-trichloroethanimidate
CID 90429058
[(4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate
CID 174137753
[(3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl] 2,2,2-trichloroethanimidate
CID 11707941
[(1R,2R,3R,4R)-4-methoxy-2,3-bis(phenylmethoxy)cyclopentyl]methoxymethylbenzene
CID 101171372
[5,6-dimethyl-3-phenylmethoxy-4-(4,5,6-trimethyl-3-phenylmethoxyoxan-2-yl)oxyoxan-2-yl] 2,2,2-trichloroethanimidate
CID 157473620
[(3R,4S,5R,6R)-3-(1-cyclopropylethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate
CID 57409611
[(3R,4S,6S)-5-methyl-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 146034519
[(3S,4R,6R)-5-methyl-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 90704564
[(2R,4R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
CID 89005937
[6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate
CID 91207981
[(2S,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate
CID 101364535
[(2S,3R,4R,5S)-4-acetyloxy-2-methyl-5-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 11283076

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,4S)-3-methyl-2,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(1R,3S,4S)-3-methyl-2,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl] 2,2,2-trichloroethanimidate (CID 58059617) is [(1R,3S,4S)-3-methyl-2,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(1R,3S,4S)-3-methyl-2,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(1R,3S,4S)-3-methyl-2,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl] 2,2,2-trichloroethanimidate is [H]/N=C(/O[C@@H]1CC(COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](C)C1OCc1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of [(1R,3S,4S)-3-methyl-2,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl] 2,2,2-trichloroethanimidate?
The InChIKey is ZPPCMWRZAZSDCJ-YVOPYXGESA-N. The full InChI is InChI=1S/C31H34Cl3NO4/c1-22-28(37-19-24-13-7-3-8-14-24)26(21-36-18-23-11-5-2-6-12-23)17-27(39-30(35)31(32,33)34)29(22)38-20-25-15-9-4-10-16-25/h2-16,22,26-29,35H,17-21H2,1H3/b35-30+/t22-,26?,27+,28+,29?/m0/s1.
What are the key properties of [(1R,3S,4S)-3-methyl-2,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl] 2,2,2-trichloroethanimidate?
[(1R,3S,4S)-3-methyl-2,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl] 2,2,2-trichloroethanimidate has a molecular weight of 590.98 g/mol, XLogP of 7.76, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,4S)-3-methyl-2,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 58059617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).