methyl (2S,4S,5R,6R)-2-[[(2S,4aR,6S,7R,8S,8aS)-7-benzoyloxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-5-[(2,2,2-trichloroacetyl)amino]oxane-2-carboxylate

C47H50Cl3NO18S — CID 25098574

IUPACmethyl (2S,4S,5R,6R)-2-[[(2S,4aR,6S,7R,8S,8aS)-7-benzoyloxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-5-[(2,2,2-trichloroacetyl)amino]oxane-2-carboxylate
SMILESCOC(=O)[C@@]1(O[C@H]2[C@H]3O[C@@H](c4ccccc4)OC[C@H]3O[C@@H](Sc3ccc(C)cc3)[C@@H]2OC(=O)c2ccccc2)C[C@H](OC(C)=O)[C@@H](NC(=O)C(Cl)(Cl)Cl)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C47H50Cl3NO18S/c1-24-17-19-31(20-18-24)70-43-40(66-41(56)29-13-9-7-10-14-29)39(37-34(65-43)23-61-42(67-37)30-15-11-8-12-16-30)69-46(45(58)59-6)21-32(62-26(3)53)35(51-44(57)47(48,49)50)38(68-46)36(64-28(5)55)33(63-27(4)54)22-60-25(2)52/h7-20,32-40,42-43H,21-23H2,1-6H3,(H,51,57)/t32-,33+,34+,35+,36+,37-,38+,39-,40+,42-,43-,46-/m0/s1
InChIKeyRPDZUHWZLOFJRE-CWWUHNQNSA-N
MW1055.33 g/mol
LogP5.41
Rot. Bonds16

About methyl (2S,4S,5R,6R)-2-[[(2S,4aR,6S,7R,8S,8aS)-7-benzoyloxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-5-[(2,2,2-trichloroacetyl)amino]oxane-2-carboxylate

methyl (2S,4S,5R,6R)-2-[[(2S,4aR,6S,7R,8S,8aS)-7-benzoyloxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-5-[(2,2,2-trichloroacetyl)amino]oxane-2-carboxylate (PubChem CID 25098574) has the molecular formula C47H50Cl3NO18S and a molecular weight of 1055.33 g/mol. Its IUPAC name is methyl (2S,4S,5R,6R)-2-[[(2S,4aR,6S,7R,8S,8aS)-7-benzoyloxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-5-[(2,2,2-trichloroacetyl)amino]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,5R,6R)-2-[[(2S,4aR,6S,7R,8S,8aS)-7-benzoyloxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-5-[(2,2,2-trichloroacetyl)amino]oxane-2-carboxylate
PubChem CID25098574
Molecular FormulaC47H50Cl3NO18S
Molecular Weight1055.33 g/mol
Exact Mass1053.18
IUPAC Namemethyl (2S,4S,5R,6R)-2-[[(2S,4aR,6S,7R,8S,8aS)-7-benzoyloxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-5-[(2,2,2-trichloroacetyl)amino]oxane-2-carboxylate
SMILESCOC(=O)[C@@]1(O[C@H]2[C@H]3O[C@@H](c4ccccc4)OC[C@H]3O[C@@H](Sc3ccc(C)cc3)[C@@H]2OC(=O)c2ccccc2)C[C@H](OC(C)=O)[C@@H](NC(=O)C(Cl)(Cl)Cl)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C47H50Cl3NO18S/c1-24-17-19-31(20-18-24)70-43-40(66-41(56)29-13-9-7-10-14-29)39(37-34(65-43)23-61-42(67-37)30-15-11-8-12-16-30)69-46(45(58)59-6)21-32(62-26(3)53)35(51-44(57)47(48,49)50)38(68-46)36(64-28(5)55)33(63-27(4)54)22-60-25(2)52/h7-20,32-40,42-43H,21-23H2,1-6H3,(H,51,57)/t32-,33+,34+,35+,36+,37-,38+,39-,40+,42-,43-,46-/m0/s1
InChIKeyRPDZUHWZLOFJRE-CWWUHNQNSA-N
XLogP5.41
TPSA233.05 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001055.33
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze methyl (2S,4S,5R,6R)-2-[[(2S,4aR,6S,7R,8S,8aS)-7-benzoyloxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-5-[(2,2,2-trichloroacetyl)amino]oxane-2-carboxylate with MolForge

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Related Compounds

methyl (2S,4S,5R,6R)-5-acetamido-6-[(4S,5R)-5-[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxy-2-phenyl-1,3-dioxan-4-yl]-4-benzoyloxy-2-hydroxyoxane-2-carboxylate
CID 102096163
methyl (2S,4S,5R,6R)-2-[[(2S,4aR,6R,7R,8R,8aS)-6-[[(2S,4aR,6S,7R,8R,8aR)-7-acetamido-6-methoxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-acetamido-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 163320753
methyl (4S,5R,6R)-5-acetamido-4-acetyloxy-2-phenoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 101370544
[(2R,4aR,6R,7S,8S,8aR)-7-acetyloxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 71653974
methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2S,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(2R,3S,4R,5R,6S)-4-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-3-yl]oxy-6-(acetyloxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 11073263
methyl (2R,4R,5R)-5-acetamido-4-acetyloxy-2-[[(3S,4S,6S)-4,5-dibenzoyloxy-3-hydroxy-6-prop-2-enoxyoxan-2-yl]methoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 89469364
methyl (2S,4S,5R,6R)-4-acetyloxy-2-[(2S,3R,4S,5S,6R)-3-benzoyloxy-2-[(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-phenylsulfanyloxan-4-yl]oxy-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 101405095
methyl (2S,4S,5R,6R)-4-acetyloxy-2-[(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-2-(benzoyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-5-[[2-[(2R,4S,5R,6R)-4-acetyloxy-5-(diacetylamino)-6-[(1S,2R)-1,3-diacetyloxy-2-methoxypropyl]-2-methoxycarbonyloxan-2-yl]oxyacetyl]amino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 54756685
ethyl (2S,4S,5R,6R)-2,4-diacetyloxy-5-benzamido-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 102062313
[(4aR,6S,7R,8S,8aR)-6-[[(4aR,6S,7R,8S,8aR)-7-benzoyloxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 132560023
methyl (4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 12897688
methyl (2R,4S,5R,6S)-5-acetamido-4-acetyloxy-2-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 124577919

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,5R,6R)-2-[[(2S,4aR,6S,7R,8S,8aS)-7-benzoyloxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-5-[(2,2,2-trichloroacetyl)amino]oxane-2-carboxylate?
The IUPAC name of methyl (2S,4S,5R,6R)-2-[[(2S,4aR,6S,7R,8S,8aS)-7-benzoyloxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-5-[(2,2,2-trichloroacetyl)amino]oxane-2-carboxylate (CID 25098574) is methyl (2S,4S,5R,6R)-2-[[(2S,4aR,6S,7R,8S,8aS)-7-benzoyloxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-5-[(2,2,2-trichloroacetyl)amino]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,4S,5R,6R)-2-[[(2S,4aR,6S,7R,8S,8aS)-7-benzoyloxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-5-[(2,2,2-trichloroacetyl)amino]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,4S,5R,6R)-2-[[(2S,4aR,6S,7R,8S,8aS)-7-benzoyloxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-5-[(2,2,2-trichloroacetyl)amino]oxane-2-carboxylate is COC(=O)[C@@]1(O[C@H]2[C@H]3O[C@@H](c4ccccc4)OC[C@H]3O[C@@H](Sc3ccc(C)cc3)[C@@H]2OC(=O)c2ccccc2)C[C@H](OC(C)=O)[C@@H](NC(=O)C(Cl)(Cl)Cl)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1.
What is the InChIKey of methyl (2S,4S,5R,6R)-2-[[(2S,4aR,6S,7R,8S,8aS)-7-benzoyloxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-5-[(2,2,2-trichloroacetyl)amino]oxane-2-carboxylate?
The InChIKey is RPDZUHWZLOFJRE-CWWUHNQNSA-N. The full InChI is InChI=1S/C47H50Cl3NO18S/c1-24-17-19-31(20-18-24)70-43-40(66-41(56)29-13-9-7-10-14-29)39(37-34(65-43)23-61-42(67-37)30-15-11-8-12-16-30)69-46(45(58)59-6)21-32(62-26(3)53)35(51-44(57)47(48,49)50)38(68-46)36(64-28(5)55)33(63-27(4)54)22-60-25(2)52/h7-20,32-40,42-43H,21-23H2,1-6H3,(H,51,57)/t32-,33+,34+,35+,36+,37-,38+,39-,40+,42-,43-,46-/m0/s1.
What are the key properties of methyl (2S,4S,5R,6R)-2-[[(2S,4aR,6S,7R,8S,8aS)-7-benzoyloxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-5-[(2,2,2-trichloroacetyl)amino]oxane-2-carboxylate?
methyl (2S,4S,5R,6R)-2-[[(2S,4aR,6S,7R,8S,8aS)-7-benzoyloxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-5-[(2,2,2-trichloroacetyl)amino]oxane-2-carboxylate has a molecular weight of 1055.33 g/mol, XLogP of 5.41, 16 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S,5R,6R)-2-[[(2S,4aR,6S,7R,8S,8aS)-7-benzoyloxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-5-[(2,2,2-trichloroacetyl)amino]oxane-2-carboxylate is sourced from PubChem (CID 25098574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).