[(1S,3S,4S)-5-[bis(phenylmethoxy)phosphoryloxymethyl]-2,3,4-trimethylcyclohexyl] 2,2,2-trichloroethanimidate

C26H33Cl3NO5P — CID 90429058

IUPAC[(1S,3S,4S)-5-[bis(phenylmethoxy)phosphoryloxymethyl]-2,3,4-trimethylcyclohexyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/O[C@H]1CC(COP(=O)(OCc2ccccc2)OCc2ccccc2)[C@@H](C)[C@H](C)C1C)C(Cl)(Cl)Cl
InChIInChI=1S/C26H33Cl3NO5P/c1-18-19(2)23(14-24(20(18)3)35-25(30)26(27,28)29)17-34-36(31,32-15-21-10-6-4-7-11-21)33-16-22-12-8-5-9-13-22/h4-13,18-20,23-24,30H,14-17H2,1-3H3/b30-25+/t18-,19-,20?,23?,24-/m0/s1
InChIKeyUZXJSGWPNYXFNV-ZLBIKESESA-N
MW576.89 g/mol
LogP8.21
Rot. Bonds10

About [(1S,3S,4S)-5-[bis(phenylmethoxy)phosphoryloxymethyl]-2,3,4-trimethylcyclohexyl] 2,2,2-trichloroethanimidate

[(1S,3S,4S)-5-[bis(phenylmethoxy)phosphoryloxymethyl]-2,3,4-trimethylcyclohexyl] 2,2,2-trichloroethanimidate (PubChem CID 90429058) has the molecular formula C26H33Cl3NO5P and a molecular weight of 576.89 g/mol. Its IUPAC name is [(1S,3S,4S)-5-[bis(phenylmethoxy)phosphoryloxymethyl]-2,3,4-trimethylcyclohexyl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(1S,3S,4S)-5-[bis(phenylmethoxy)phosphoryloxymethyl]-2,3,4-trimethylcyclohexyl] 2,2,2-trichloroethanimidate
PubChem CID90429058
Molecular FormulaC26H33Cl3NO5P
Molecular Weight576.89 g/mol
Exact Mass575.12
IUPAC Name[(1S,3S,4S)-5-[bis(phenylmethoxy)phosphoryloxymethyl]-2,3,4-trimethylcyclohexyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/O[C@H]1CC(COP(=O)(OCc2ccccc2)OCc2ccccc2)[C@@H](C)[C@H](C)C1C)C(Cl)(Cl)Cl
InChIInChI=1S/C26H33Cl3NO5P/c1-18-19(2)23(14-24(20(18)3)35-25(30)26(27,28)29)17-34-36(31,32-15-21-10-6-4-7-11-21)33-16-22-12-8-5-9-13-22/h4-13,18-20,23-24,30H,14-17H2,1-3H3/b30-25+/t18-,19-,20?,23?,24-/m0/s1
InChIKeyUZXJSGWPNYXFNV-ZLBIKESESA-N
XLogP8.21
TPSA77.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.89
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(1R,3S,4S)-3-methyl-2,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl] 2,2,2-trichloroethanimidate
CID 58059617
[(4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate
CID 174137753
[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,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
[(3R,4S,5R)-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-methoxybenzoate
CID 101355074
dibenzyl chloromethyl phosphate;ethane
CID 144742868
[(3R,5S)-5-benzoyloxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
CID 134834310
[(2S,3R,4R,5S)-4-acetyloxy-2-methyl-5-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 11283076
[(2R,3R,4S,5S,6R)-5-acetyloxy-4-benzoyloxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
CID 11585555
methyl 3,4,5-tris(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate
CID 129274139
[(2R,4R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
CID 89005937

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4S)-5-[bis(phenylmethoxy)phosphoryloxymethyl]-2,3,4-trimethylcyclohexyl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(1S,3S,4S)-5-[bis(phenylmethoxy)phosphoryloxymethyl]-2,3,4-trimethylcyclohexyl] 2,2,2-trichloroethanimidate (CID 90429058) is [(1S,3S,4S)-5-[bis(phenylmethoxy)phosphoryloxymethyl]-2,3,4-trimethylcyclohexyl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(1S,3S,4S)-5-[bis(phenylmethoxy)phosphoryloxymethyl]-2,3,4-trimethylcyclohexyl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(1S,3S,4S)-5-[bis(phenylmethoxy)phosphoryloxymethyl]-2,3,4-trimethylcyclohexyl] 2,2,2-trichloroethanimidate is [H]/N=C(/O[C@H]1CC(COP(=O)(OCc2ccccc2)OCc2ccccc2)[C@@H](C)[C@H](C)C1C)C(Cl)(Cl)Cl.
What is the InChIKey of [(1S,3S,4S)-5-[bis(phenylmethoxy)phosphoryloxymethyl]-2,3,4-trimethylcyclohexyl] 2,2,2-trichloroethanimidate?
The InChIKey is UZXJSGWPNYXFNV-ZLBIKESESA-N. The full InChI is InChI=1S/C26H33Cl3NO5P/c1-18-19(2)23(14-24(20(18)3)35-25(30)26(27,28)29)17-34-36(31,32-15-21-10-6-4-7-11-21)33-16-22-12-8-5-9-13-22/h4-13,18-20,23-24,30H,14-17H2,1-3H3/b30-25+/t18-,19-,20?,23?,24-/m0/s1.
What are the key properties of [(1S,3S,4S)-5-[bis(phenylmethoxy)phosphoryloxymethyl]-2,3,4-trimethylcyclohexyl] 2,2,2-trichloroethanimidate?
[(1S,3S,4S)-5-[bis(phenylmethoxy)phosphoryloxymethyl]-2,3,4-trimethylcyclohexyl] 2,2,2-trichloroethanimidate has a molecular weight of 576.89 g/mol, XLogP of 8.21, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,4S)-5-[bis(phenylmethoxy)phosphoryloxymethyl]-2,3,4-trimethylcyclohexyl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 90429058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).