[(3S,4R,6R)-5-methyl-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate

C25H28Cl3NO6 — CID 90704564

IUPAC[(3S,4R,6R)-5-methyl-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
SMILES[H]/N=C(/O[C@H]1OC(COC(C)=O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1C)C(Cl)(Cl)Cl
InChIInChI=1S/C25H28Cl3NO6/c1-16-21(32-13-18-9-5-3-6-10-18)22(33-14-19-11-7-4-8-12-19)20(15-31-17(2)30)34-23(16)35-24(29)25(26,27)28/h3-12,16,20-23,29H,13-15H2,1-2H3/b29-24+/t16?,20?,21-,22-,23-/m1/s1
InChIKeyDZIHYGVXYUWVEG-SHWQFNQGSA-N
MW544.86 g/mol
LogP5.45
Rot. Bonds9

About [(3S,4R,6R)-5-methyl-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate

[(3S,4R,6R)-5-methyl-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate (PubChem CID 90704564) has the molecular formula C25H28Cl3NO6 and a molecular weight of 544.86 g/mol. Its IUPAC name is [(3S,4R,6R)-5-methyl-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,4R,6R)-5-methyl-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
PubChem CID90704564
Molecular FormulaC25H28Cl3NO6
Molecular Weight544.86 g/mol
Exact Mass543.10
IUPAC Name[(3S,4R,6R)-5-methyl-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
SMILES[H]/N=C(/O[C@H]1OC(COC(C)=O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1C)C(Cl)(Cl)Cl
InChIInChI=1S/C25H28Cl3NO6/c1-16-21(32-13-18-9-5-3-6-10-18)22(33-14-19-11-7-4-8-12-19)20(15-31-17(2)30)34-23(16)35-24(29)25(26,27)28/h3-12,16,20-23,29H,13-15H2,1-2H3/b29-24+/t16?,20?,21-,22-,23-/m1/s1
InChIKeyDZIHYGVXYUWVEG-SHWQFNQGSA-N
XLogP5.45
TPSA87.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.86
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 [(3S,4R,6R)-5-methyl-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate 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

[(3R,4S,6S)-5-methyl-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 146034519
[(2S,3R,4S,5R)-3,5-diacetyloxy-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 102462249
[(2R,3R,4S,5S,6R)-5-(4-oxopentanoyloxy)-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl 4-oxopentanoate
CID 71712954
[(3R,6S)-3,4,5-triacetyloxy-6-[(3S,6S)-4,5-diacetyloxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 138963209
[(4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate
CID 174137753
[(3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 100950354
methyl (3S,4R,6R)-5-acetyloxy-6-[(3S,5S)-2-(acetyloxymethyl)-5-azido-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-3-methyl-4-phenylmethoxyoxane-2-carboxylate
CID 91013915
benzyl (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R)-4-acetyloxy-2-(acetyloxymethyl)-5-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-trimethoxyoxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylate
CID 101213530
benzyl (2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-4-acetyloxy-2-(acetyloxymethyl)-5-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-trimethoxyoxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylate
CID 101219161
[(2S,3R,4R,5S)-4-acetyloxy-2-methyl-5-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 11283076
[(2R,3R,4S,5R,6R)-3,5-dibenzoyloxy-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate
CID 122396033
[6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate
CID 91207981

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,6R)-5-methyl-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(3S,4R,6R)-5-methyl-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate (CID 90704564) is [(3S,4R,6R)-5-methyl-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(3S,4R,6R)-5-methyl-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(3S,4R,6R)-5-methyl-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate is [H]/N=C(/O[C@H]1OC(COC(C)=O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1C)C(Cl)(Cl)Cl.
What is the InChIKey of [(3S,4R,6R)-5-methyl-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
The InChIKey is DZIHYGVXYUWVEG-SHWQFNQGSA-N. The full InChI is InChI=1S/C25H28Cl3NO6/c1-16-21(32-13-18-9-5-3-6-10-18)22(33-14-19-11-7-4-8-12-19)20(15-31-17(2)30)34-23(16)35-24(29)25(26,27)28/h3-12,16,20-23,29H,13-15H2,1-2H3/b29-24+/t16?,20?,21-,22-,23-/m1/s1.
What are the key properties of [(3S,4R,6R)-5-methyl-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
[(3S,4R,6R)-5-methyl-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate has a molecular weight of 544.86 g/mol, XLogP of 5.45, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,6R)-5-methyl-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 90704564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).