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

C45H58Cl3NO20 — CID 101213530

IUPACbenzyl (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
SMILES[H]/N=C(/OC1O[C@H](COC(C)=O)[C@@H](O[C@@H]2O[C@H](C(=O)OCc3ccccc3)C(O[C@H]3O[C@H](COC(C)=O)[C@@H](OC)[C@H](OC)[C@H]3OC)[C@H](OC)[C@H]2OC)[C@H](OC(C)=O)[C@H]1OCc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C45H58Cl3NO20/c1-23(50)59-21-28-30(54-4)32(55-5)37(57-7)41(64-28)67-35-33(56-6)38(58-8)42(68-36(35)40(53)62-20-27-17-13-10-14-18-27)66-31-29(22-60-24(2)51)65-43(69-44(49)45(46,47)48)39(34(31)63-25(3)52)61-19-26-15-11-9-12-16-26/h9-18,28-39,41-43,49H,19-22H2,1-8H3/b49-44+/t28-,29-,30-,31-,32+,33+,34+,35?,36+,37-,38-,39-,41-,42-,43?/m1/s1
InChIKeyUIZBUMDJHWOPBT-DWBLXWTCSA-N
MW1039.30 g/mol
LogP3.76
Rot. Bonds21

About 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

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 (PubChem CID 101213530) has the molecular formula C45H58Cl3NO20 and a molecular weight of 1039.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl (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
PubChem CID101213530
Molecular FormulaC45H58Cl3NO20
Molecular Weight1039.30 g/mol
Exact Mass1037.26
IUPAC Namebenzyl (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
SMILES[H]/N=C(/OC1O[C@H](COC(C)=O)[C@@H](O[C@@H]2O[C@H](C(=O)OCc3ccccc3)C(O[C@H]3O[C@H](COC(C)=O)[C@@H](OC)[C@H](OC)[C@H]3OC)[C@H](OC)[C@H]2OC)[C@H](OC(C)=O)[C@H]1OCc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C45H58Cl3NO20/c1-23(50)59-21-28-30(54-4)32(55-5)37(57-7)41(64-28)67-35-33(56-6)38(58-8)42(68-36(35)40(53)62-20-27-17-13-10-14-18-27)66-31-29(22-60-24(2)51)65-43(69-44(49)45(46,47)48)39(34(31)63-25(3)52)61-19-26-15-11-9-12-16-26/h9-18,28-39,41-43,49H,19-22H2,1-8H3/b49-44+/t28-,29-,30-,31-,32+,33+,34+,35?,36+,37-,38-,39-,41-,42-,43?/m1/s1
InChIKeyUIZBUMDJHWOPBT-DWBLXWTCSA-N
XLogP3.76
TPSA239.81 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds21
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001039.30
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
benzyl (2S,4S,5R)-5-acetyloxy-3-[(2R,3R,4S,5R)-4,5-diacetyloxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-methoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate
CID 146661098
[(2R,3R,4S,5S,6R)-4-methoxy-6-[(2R,3R,4S,5S,6R)-4-methoxy-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 10975053
[(2S,3R,4S,5R)-3,5-diacetyloxy-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 102462249
[5-azido-3,4-dimethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate;benzyl (2R,3S,6R)-3-[(2R,5S,6S)-4-acetyloxy-6-(acetyloxymethyl)-5-[(2R,4S,5S)-5-[(2R,4R,5S)-6-(acetyloxymethyl)-3-azido-4,5-dimethoxyoxan-2-yl]oxy-3,4-dimethoxy-6-phenylmethoxycarbonyloxan-2-yl]oxy-3-methyloxan-2-yl]oxy-4,5-dimethoxy-6-[(3R,4R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxane-2-carboxylate
CID 161032977
[(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
(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-2-ethyl-4,5-dimethoxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
CID 102377927
benzyl (3S,5R,6R)-6-[(3R,6S)-4,6-diacetyloxy-2-(acetyloxymethyl)-5-phenylmethoxyoxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylate
CID 90893342
benzyl (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,4S,5R,6R)-4,5-dimethoxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-5-phenylmethoxyoxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylate
CID 10749098
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
[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C(/OC1O[C@H](COC(C)=O)[C@@H](O[C@@H]2O[C@H](C(=O)OCc3ccccc3)C(O[C@H]3O[C@H](COC(C)=O)[C@@H](OC)[C@H](OC)[C@H]3OC)[C@H](OC)[C@H]2OC)[C@H](OC(C)=O)[C@H]1OCc1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of 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?
The InChIKey is UIZBUMDJHWOPBT-DWBLXWTCSA-N. The full InChI is InChI=1S/C45H58Cl3NO20/c1-23(50)59-21-28-30(54-4)32(55-5)37(57-7)41(64-28)67-35-33(56-6)38(58-8)42(68-36(35)40(53)62-20-27-17-13-10-14-18-27)66-31-29(22-60-24(2)51)65-43(69-44(49)45(46,47)48)39(34(31)63-25(3)52)61-19-26-15-11-9-12-16-26/h9-18,28-39,41-43,49H,19-22H2,1-8H3/b49-44+/t28-,29-,30-,31-,32+,33+,34+,35?,36+,37-,38-,39-,41-,42-,43?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 1039.30 g/mol, XLogP of 3.76, 21 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101213530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).