[(4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate

C23H26Cl3NO4 — CID 174137753

IUPAC[(4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC1OC(C)[C@@H](C)[C@H](OCc2ccccc2)C1OCc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C23H26Cl3NO4/c1-15-16(2)30-21(31-22(27)23(24,25)26)20(29-14-18-11-7-4-8-12-18)19(15)28-13-17-9-5-3-6-10-17/h3-12,15-16,19-21,27H,13-14H2,1-2H3/b27-22+/t15-,16?,19+,20?,21?/m1/s1
InChIKeyPLVLXBZOJKGQAQ-XYVQIDBMSA-N
MW486.82 g/mol
LogP5.90
Rot. Bonds7

About [(4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate

[(4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate (PubChem CID 174137753) has the molecular formula C23H26Cl3NO4 and a molecular weight of 486.82 g/mol. Its IUPAC name is [(4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate
PubChem CID174137753
Molecular FormulaC23H26Cl3NO4
Molecular Weight486.82 g/mol
Exact Mass485.09
IUPAC Name[(4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC1OC(C)[C@@H](C)[C@H](OCc2ccccc2)C1OCc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C23H26Cl3NO4/c1-15-16(2)30-21(31-22(27)23(24,25)26)20(29-14-18-11-7-4-8-12-18)19(15)28-13-17-9-5-3-6-10-17/h3-12,15-16,19-21,27H,13-14H2,1-2H3/b27-22+/t15-,16?,19+,20?,21?/m1/s1
InChIKeyPLVLXBZOJKGQAQ-XYVQIDBMSA-N
XLogP5.90
TPSA60.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.82
LogP ≤ 55.90
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'}

Analyze [(4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5,6-dimethyl-3-phenylmethoxy-4-(4,5,6-trimethyl-3-phenylmethoxyoxan-2-yl)oxyoxan-2-yl] 2,2,2-trichloroethanimidate
CID 157473620
[(2S,3R,4R,5S)-4-acetyloxy-2-methyl-5-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 11283076
[(3R,4R,5S,6S)-4-methoxy-6-methyl-5-phenylmethoxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 11113204
methyl 3,4,5-tris(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate
CID 129274139
[6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate
CID 91207981
[(2S,3R,4R,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate
CID 25157486
[(2R,3R,4S,5R,6R)-3,5-diazido-6-methyl-4-phenylmethoxyoxan-2-yl] 2,2,2-trichloroethanimidate
CID 102078124
[(3S,4R,6R)-5-methyl-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 90704564
[(3R,4S,6S)-5-methyl-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 146034519
[(2R,3R,4S,5R,6R)-6-methyl-5-phenylmethoxy-4-prop-2-enoxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 10906967
[(2S,5S)-5-acetyloxy-6-methyl-4-[(2S,5S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
CID 134972498
[(3S,4S,5R,6R)-6-(benzylsulfonyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate
CID 102166994

Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate (CID 174137753) is [(4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate is [H]/N=C(/OC1OC(C)[C@@H](C)[C@H](OCc2ccccc2)C1OCc1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of [(4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate?
The InChIKey is PLVLXBZOJKGQAQ-XYVQIDBMSA-N. The full InChI is InChI=1S/C23H26Cl3NO4/c1-15-16(2)30-21(31-22(27)23(24,25)26)20(29-14-18-11-7-4-8-12-18)19(15)28-13-17-9-5-3-6-10-17/h3-12,15-16,19-21,27H,13-14H2,1-2H3/b27-22+/t15-,16?,19+,20?,21?/m1/s1.
What are the key properties of [(4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate?
[(4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate has a molecular weight of 486.82 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 174137753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).