(3S,4R,6S)-6-[(3S,4R,6R)-6-azido-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxane-3,4-diol;(3S,4R,6R)-6-azido-2-[(4-methoxyphenyl)methoxymethyl]-4,5-dimethyloxan-3-ol;[(3S,4S,6S)-3,4,5-trimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate

C43H68Cl3N7O16 — CID 159392770

IUPAC(3S,4R,6S)-6-[(3S,4R,6R)-6-azido-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxane-3,4-diol;(3S,4R,6R)-6-azido-2-[(4-methoxyphenyl)methoxymethyl]-4,5-dimethyloxan-3-ol;[(3S,4S,6S)-3,4,5-trimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
SMILESCC1[C@H](O[C@@H]2C(CO)O[C@@H](N=[N+]=[N-])C(C)[C@H]2O)OC(CO)[C@@H](O)[C@@H]1O.COc1ccc(COCC2O[C@@H](N=[N+]=[N-])C(C)[C@@H](C)[C@@H]2O)cc1.[H]/N=C(/O[C@@H]1OC(COC(C)=O)[C@@H](C)[C@H](C)C1C)C(Cl)(Cl)Cl
InChIInChI=1S/C16H23N3O4.C14H25N3O8.C13H20Cl3NO4/c1-10-11(2)16(18-19-17)23-14(15(10)20)9-22-8-12-4-6-13(21-3)7-5-12;1-5-10(21)12(8(4-19)23-13(5)16-17-15)25-14-6(2)9(20)11(22)7(3-18)24-14;1-6-7(2)10(5-19-9(4)18)20-11(8(6)3)21-12(17)13(14,15)16/h4-7,10-11,14-16,20H,8-9H2,1-3H3;5-14,18-22H,3-4H2,1-2H3;6-8,10-11,17H,5H2,1-4H3/b;;17-12+/t10-,11?,14?,15+,16-;5?,6?,7?,8?,9-,10-,11-,12-,13-,14+;6-,7-,8?,10?,11-/m110/s1
InChIKeyLMIFUHWDOGMCOJ-GLWDWQICSA-N
MW1045.41 g/mol
LogP4.90
Rot. Bonds14

About (3S,4R,6S)-6-[(3S,4R,6R)-6-azido-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxane-3,4-diol;(3S,4R,6R)-6-azido-2-[(4-methoxyphenyl)methoxymethyl]-4,5-dimethyloxan-3-ol;[(3S,4S,6S)-3,4,5-trimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate

(3S,4R,6S)-6-[(3S,4R,6R)-6-azido-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxane-3,4-diol;(3S,4R,6R)-6-azido-2-[(4-methoxyphenyl)methoxymethyl]-4,5-dimethyloxan-3-ol;[(3S,4S,6S)-3,4,5-trimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate (PubChem CID 159392770) has the molecular formula C43H68Cl3N7O16 and a molecular weight of 1045.41 g/mol. Its IUPAC name is (3S,4R,6S)-6-[(3S,4R,6R)-6-azido-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxane-3,4-diol;(3S,4R,6R)-6-azido-2-[(4-methoxyphenyl)methoxymethyl]-4,5-dimethyloxan-3-ol;[(3S,4S,6S)-3,4,5-trimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name(3S,4R,6S)-6-[(3S,4R,6R)-6-azido-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxane-3,4-diol;(3S,4R,6R)-6-azido-2-[(4-methoxyphenyl)methoxymethyl]-4,5-dimethyloxan-3-ol;[(3S,4S,6S)-3,4,5-trimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
PubChem CID159392770
Molecular FormulaC43H68Cl3N7O16
Molecular Weight1045.41 g/mol
Exact Mass1043.38
IUPAC Name(3S,4R,6S)-6-[(3S,4R,6R)-6-azido-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxane-3,4-diol;(3S,4R,6R)-6-azido-2-[(4-methoxyphenyl)methoxymethyl]-4,5-dimethyloxan-3-ol;[(3S,4S,6S)-3,4,5-trimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
SMILESCC1[C@H](O[C@@H]2C(CO)O[C@@H](N=[N+]=[N-])C(C)[C@H]2O)OC(CO)[C@@H](O)[C@@H]1O.COc1ccc(COCC2O[C@@H](N=[N+]=[N-])C(C)[C@@H](C)[C@@H]2O)cc1.[H]/N=C(/O[C@@H]1OC(COC(C)=O)[C@@H](C)[C@H](C)C1C)C(Cl)(Cl)Cl
InChIInChI=1S/C16H23N3O4.C14H25N3O8.C13H20Cl3NO4/c1-10-11(2)16(18-19-17)23-14(15(10)20)9-22-8-12-4-6-13(21-3)7-5-12;1-5-10(21)12(8(4-19)23-13(5)16-17-15)25-14-6(2)9(20)11(22)7(3-18)24-14;1-6-7(2)10(5-19-9(4)18)20-11(8(6)3)21-12(17)13(14,15)16/h4-7,10-11,14-16,20H,8-9H2,1-3H3;5-14,18-22H,3-4H2,1-2H3;6-8,10-11,17H,5H2,1-4H3/b;;17-12+/t10-,11?,14?,15+,16-;5?,6?,7?,8?,9-,10-,11-,12-,13-,14+;6-,7-,8?,10?,11-/m110/s1
InChIKeyLMIFUHWDOGMCOJ-GLWDWQICSA-N
XLogP4.90
TPSA342.89 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001045.41
LogP ≤ 54.90
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (3S,4R,6S)-6-[(3S,4R,6R)-6-azido-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxane-3,4-diol;(3S,4R,6R)-6-azido-2-[(4-methoxyphenyl)methoxymethyl]-4,5-dimethyloxan-3-ol;[(3S,4S,6S)-3,4,5-trimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

[3-[3-acetyloxy-6-ethyl-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-2-yl]oxy-5-azido-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate;carbon dioxide
CID 158443138
(3aS,6S,7aS)-6-[4-(2-azidoethyl)phenoxy]-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;(3aS,6S,7aR)-6-[4-(2-azidoethyl)phenoxy]-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol;[(3R,4S,6S)-5-acetyloxy-6-[4-(2-azidoethyl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;4-(2-azidoethyl)phenol;(2S,4S,5R)-2-[4-(2-azidoethyl)phenoxy]-5-methyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-ol;(3R,4S,6S)-6-[4-(2-azidoethyl)phenoxy]-5-phenylmethoxy-2-(phenylmethoxymethyl)oxane-3,4-diol;methyl (3S,4S,6R)-6-[(2S,4S,5S)-2-[4-(2-azidoethyl)phenoxy]-5-methyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-5-benzoyloxy-3,4-dimethyloxane-2-carboxylate;methyl (3S,4S,6R)-3,4,5-trimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate;[(3R,4S,6R)-3,4,5-trimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 165035383
[3-[3-acetyloxy-4-butoxy-5-[(4-methoxyphenyl)methoxy]-6-(2-methylperoxyethyl)oxan-2-yl]oxy-5-azido-4-butoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 89102136
methyl (3S,4S,6R)-3-[(2R,4S,5S)-6-(acetyloxymethyl)-3-azido-4,5-dimethyloxan-2-yl]oxy-6-[(3S,4R)-2-(acetyloxymethyl)-5-azido-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-4-methyl-5-phenylmethoxyoxane-2-carboxylate
CID 163840108
[(2R,5S)-3-acetamido-2-azido-5-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-4-yl] acetate
CID 71133069
[(2R,3S,4R,5R,6S)-5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 102371532
[(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
[(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
[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
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
[(3S,4S,6S)-5-acetyloxy-3,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 158289100

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6S)-6-[(3S,4R,6R)-6-azido-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxane-3,4-diol;(3S,4R,6R)-6-azido-2-[(4-methoxyphenyl)methoxymethyl]-4,5-dimethyloxan-3-ol;[(3S,4S,6S)-3,4,5-trimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
The IUPAC name of (3S,4R,6S)-6-[(3S,4R,6R)-6-azido-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxane-3,4-diol;(3S,4R,6R)-6-azido-2-[(4-methoxyphenyl)methoxymethyl]-4,5-dimethyloxan-3-ol;[(3S,4S,6S)-3,4,5-trimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate (CID 159392770) is (3S,4R,6S)-6-[(3S,4R,6R)-6-azido-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxane-3,4-diol;(3S,4R,6R)-6-azido-2-[(4-methoxyphenyl)methoxymethyl]-4,5-dimethyloxan-3-ol;[(3S,4S,6S)-3,4,5-trimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for (3S,4R,6S)-6-[(3S,4R,6R)-6-azido-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxane-3,4-diol;(3S,4R,6R)-6-azido-2-[(4-methoxyphenyl)methoxymethyl]-4,5-dimethyloxan-3-ol;[(3S,4S,6S)-3,4,5-trimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
The canonical SMILES for (3S,4R,6S)-6-[(3S,4R,6R)-6-azido-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxane-3,4-diol;(3S,4R,6R)-6-azido-2-[(4-methoxyphenyl)methoxymethyl]-4,5-dimethyloxan-3-ol;[(3S,4S,6S)-3,4,5-trimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate is CC1[C@H](O[C@@H]2C(CO)O[C@@H](N=[N+]=[N-])C(C)[C@H]2O)OC(CO)[C@@H](O)[C@@H]1O.COc1ccc(COCC2O[C@@H](N=[N+]=[N-])C(C)[C@@H](C)[C@@H]2O)cc1.[H]/N=C(/O[C@@H]1OC(COC(C)=O)[C@@H](C)[C@H](C)C1C)C(Cl)(Cl)Cl.
What is the InChIKey of (3S,4R,6S)-6-[(3S,4R,6R)-6-azido-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxane-3,4-diol;(3S,4R,6R)-6-azido-2-[(4-methoxyphenyl)methoxymethyl]-4,5-dimethyloxan-3-ol;[(3S,4S,6S)-3,4,5-trimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
The InChIKey is LMIFUHWDOGMCOJ-GLWDWQICSA-N. The full InChI is InChI=1S/C16H23N3O4.C14H25N3O8.C13H20Cl3NO4/c1-10-11(2)16(18-19-17)23-14(15(10)20)9-22-8-12-4-6-13(21-3)7-5-12;1-5-10(21)12(8(4-19)23-13(5)16-17-15)25-14-6(2)9(20)11(22)7(3-18)24-14;1-6-7(2)10(5-19-9(4)18)20-11(8(6)3)21-12(17)13(14,15)16/h4-7,10-11,14-16,20H,8-9H2,1-3H3;5-14,18-22H,3-4H2,1-2H3;6-8,10-11,17H,5H2,1-4H3/b;;17-12+/t10-,11?,14?,15+,16-;5?,6?,7?,8?,9-,10-,11-,12-,13-,14+;6-,7-,8?,10?,11-/m110/s1.
What are the key properties of (3S,4R,6S)-6-[(3S,4R,6R)-6-azido-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxane-3,4-diol;(3S,4R,6R)-6-azido-2-[(4-methoxyphenyl)methoxymethyl]-4,5-dimethyloxan-3-ol;[(3S,4S,6S)-3,4,5-trimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
(3S,4R,6S)-6-[(3S,4R,6R)-6-azido-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxane-3,4-diol;(3S,4R,6R)-6-azido-2-[(4-methoxyphenyl)methoxymethyl]-4,5-dimethyloxan-3-ol;[(3S,4S,6S)-3,4,5-trimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate has a molecular weight of 1045.41 g/mol, XLogP of 4.90, 14 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6S)-6-[(3S,4R,6R)-6-azido-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxane-3,4-diol;(3S,4R,6R)-6-azido-2-[(4-methoxyphenyl)methoxymethyl]-4,5-dimethyloxan-3-ol;[(3S,4S,6S)-3,4,5-trimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 159392770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).