[(2R,3R,4S,5R)-4-acetyloxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate

C33H34Cl3NO8S — CID 45273850

IUPAC[(2R,3R,4S,5R)-4-acetyloxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
SMILES[H]/N=C(/OC1O[C@H](COC(C)=O)[C@@H](OCc2ccccc2)[C@H](OC(C)=O)[C@H]1O[C@H](CSc1ccccc1)c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C33H34Cl3NO8S/c1-21(38)40-19-26-28(41-18-23-12-6-3-7-13-23)29(42-22(2)39)30(31(44-26)45-32(37)33(34,35)36)43-27(24-14-8-4-9-15-24)20-46-25-16-10-5-11-17-25/h3-17,26-31,37H,18-20H2,1-2H3/b37-32+/t26-,27-,28-,29+,30-,31?/m1/s1
InChIKeyBRSWWJALGIFURN-MNRLPZCASA-N
MW711.06 g/mol
LogP7.07
Rot. Bonds13

About [(2R,3R,4S,5R)-4-acetyloxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R)-4-acetyloxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate (PubChem CID 45273850) has the molecular formula C33H34Cl3NO8S and a molecular weight of 711.06 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-4-acetyloxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-4-acetyloxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
PubChem CID45273850
Molecular FormulaC33H34Cl3NO8S
Molecular Weight711.06 g/mol
Exact Mass709.11
IUPAC Name[(2R,3R,4S,5R)-4-acetyloxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
SMILES[H]/N=C(/OC1O[C@H](COC(C)=O)[C@@H](OCc2ccccc2)[C@H](OC(C)=O)[C@H]1O[C@H](CSc1ccccc1)c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C33H34Cl3NO8S/c1-21(38)40-19-26-28(41-18-23-12-6-3-7-13-23)29(42-22(2)39)30(31(44-26)45-32(37)33(34,35)36)43-27(24-14-8-4-9-15-24)20-46-25-16-10-5-11-17-25/h3-17,26-31,37H,18-20H2,1-2H3/b37-32+/t26-,27-,28-,29+,30-,31?/m1/s1
InChIKeyBRSWWJALGIFURN-MNRLPZCASA-N
XLogP7.07
TPSA113.37 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.06
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 [(2R,3R,4S,5R)-4-acetyloxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-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

Bn(-3)[Bn(-4)][Bn(-6)]Man2Ac-O-C(NH)CCl3
CID 10556080
2-O-acetyl-3,4,6-tri-O-benzyl-alpha-D-mannopyranosyl trichloroacetimidate
CID 11125075
2-o-Acetyl-3,4,6-tri-o-benzyl-a-d-mannopyranosyl trichloroacetimidate
CID 13873077
[3,4,5-Tris(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 14768443
Bn(-2)[Bn(-3)][Bn(-4)]Man6Ac(a)-O-C(NH)CCl3
CID 66631271
[(2R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 134831393
3,4,6-Tri-O-acetyl-2-O-{(1S)-phenyl-2-phenylsulfanyl ethyl}-alpha-D-galactopyranosyl trichloroacetimidate
CID 11636040
Bn(-2)[Bn(-3)]Gal4Ac6Ac-O-C(NH)CCl3
CID 11858569
2-(4,5-bis(benzyloxy)-6-(benzyloxymethyl)-2-(phenylthio)tetrahydro-2H-pyran-3-yloxy)-6-(ethanoyloxymethyl)tetrahydro-2H-pyran-3,4,5-triyl triethanoate
CID 16210722
3-O-Acetyl-4-O-benzyl-6-O-(9-fluorenylmethoxycarbonyl)-2-O-[(S)-2-(phenylthiomethyl)benzyl]-alpha/beta-D-glucopyranosyl trichloroacetimidate
CID 45273837
3,4,6-Tri-O-benzoyl-2-O-{(1S)-phenyl-2-phenylsulfanyl-ethyl}-alpha-D-galactopyranosyl trichloroacetimidate
CID 45273846
4-O-benzyl-6-O-(9-fluorenylmethoxycarbonyl)-3-O-levulinoyl-2-O-{(1S)-phenyl-2-phenylsulfanyl-ethyl}-alpha/beta-D-glucopyranosyl trichloroacetimidate
CID 45273856

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-4-acetyloxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R)-4-acetyloxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate (CID 45273850) is [(2R,3R,4S,5R)-4-acetyloxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R)-4-acetyloxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R)-4-acetyloxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate is [H]/N=C(/OC1O[C@H](COC(C)=O)[C@@H](OCc2ccccc2)[C@H](OC(C)=O)[C@H]1O[C@H](CSc1ccccc1)c1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of [(2R,3R,4S,5R)-4-acetyloxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
The InChIKey is BRSWWJALGIFURN-MNRLPZCASA-N. The full InChI is InChI=1S/C33H34Cl3NO8S/c1-21(38)40-19-26-28(41-18-23-12-6-3-7-13-23)29(42-22(2)39)30(31(44-26)45-32(37)33(34,35)36)43-27(24-14-8-4-9-15-24)20-46-25-16-10-5-11-17-25/h3-17,26-31,37H,18-20H2,1-2H3/b37-32+/t26-,27-,28-,29+,30-,31?/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-4-acetyloxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R)-4-acetyloxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate has a molecular weight of 711.06 g/mol, XLogP of 7.07, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-4-acetyloxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 45273850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).