(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-trimethylsilylethoxy)oxane-3,4,5-triol;[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl 4-methylbenzenesulfonate

C29H54O14SSi2 — CID 157139042

IUPAC(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-trimethylsilylethoxy)oxane-3,4,5-triol;[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESC[Si](C)(C)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](OCC[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C18H30O8SSi.C11H24O6Si/c1-12-5-7-13(8-6-12)27(22,23)25-11-14-15(19)16(20)17(21)18(26-14)24-9-10-28(2,3)4;1-18(2,3)5-4-16-11-10(15)9(14)8(13)7(6-12)17-11/h5-8,14-21H,9-11H2,1-4H3;7-15H,4-6H2,1-3H3/t14-,15-,16+,17-,18-;7-,8-,9+,10-,11-/m11/s1
InChIKeyAJYYGJVCHKCEOU-DOVXTDIJSA-N
MW714.98 g/mol
LogP0.00
Rot. Bonds13

About (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-trimethylsilylethoxy)oxane-3,4,5-triol;[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl 4-methylbenzenesulfonate

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-trimethylsilylethoxy)oxane-3,4,5-triol;[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 157139042) has the molecular formula C29H54O14SSi2 and a molecular weight of 714.98 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-trimethylsilylethoxy)oxane-3,4,5-triol;[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-trimethylsilylethoxy)oxane-3,4,5-triol;[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID157139042
Molecular FormulaC29H54O14SSi2
Molecular Weight714.98 g/mol
Exact Mass714.28
IUPAC Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-trimethylsilylethoxy)oxane-3,4,5-triol;[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESC[Si](C)(C)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](OCC[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C18H30O8SSi.C11H24O6Si/c1-12-5-7-13(8-6-12)27(22,23)25-11-14-15(19)16(20)17(21)18(26-14)24-9-10-28(2,3)4;1-18(2,3)5-4-16-11-10(15)9(14)8(13)7(6-12)17-11/h5-8,14-21H,9-11H2,1-4H3;7-15H,4-6H2,1-3H3/t14-,15-,16+,17-,18-;7-,8-,9+,10-,11-/m11/s1
InChIKeyAJYYGJVCHKCEOU-DOVXTDIJSA-N
XLogP0.00
TPSA221.90 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500714.98
LogP ≤ 50.00
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-trimethylsilylethoxy)oxane-3,4,5-triol;[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

Hexopyranoside, 6-O-((4-methylphenyl)sulfonyl)-2-hexulofuranosyl, 6-(4-methylbenzenesulfonate)
CID 315970
[(2S,3S,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 90672355
(2,3-Dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl) 4-methylbenzenesulfonate
CID 313004
[5-[(2,2-Dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 72967150
Mono-6-O-(p-toluenesulfonyl)-beta-cyclodextrin
CID 10866164
Methyl 6-o-tosyl-alpha-d-glucopyranoside
CID 11142582
[(1S,2S,3S,4R,5R)-3-hydroxy-2-methyl-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate
CID 14283611
[(2R,3S)-3-hydroxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 14954346
6-O-tosyl beta-cyclodextrin
CID 15570231
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 21770301
[(3S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 118450151
Monotosylcyclodextrin
CID 129698518

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-trimethylsilylethoxy)oxane-3,4,5-triol;[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-trimethylsilylethoxy)oxane-3,4,5-triol;[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl 4-methylbenzenesulfonate (CID 157139042) is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-trimethylsilylethoxy)oxane-3,4,5-triol;[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-trimethylsilylethoxy)oxane-3,4,5-triol;[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-trimethylsilylethoxy)oxane-3,4,5-triol;[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl 4-methylbenzenesulfonate is C[Si](C)(C)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](OCC[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]2O)cc1.
What is the InChIKey of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-trimethylsilylethoxy)oxane-3,4,5-triol;[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is AJYYGJVCHKCEOU-DOVXTDIJSA-N. The full InChI is InChI=1S/C18H30O8SSi.C11H24O6Si/c1-12-5-7-13(8-6-12)27(22,23)25-11-14-15(19)16(20)17(21)18(26-14)24-9-10-28(2,3)4;1-18(2,3)5-4-16-11-10(15)9(14)8(13)7(6-12)17-11/h5-8,14-21H,9-11H2,1-4H3;7-15H,4-6H2,1-3H3/t14-,15-,16+,17-,18-;7-,8-,9+,10-,11-/m11/s1.
What are the key properties of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-trimethylsilylethoxy)oxane-3,4,5-triol;[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl 4-methylbenzenesulfonate?
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-trimethylsilylethoxy)oxane-3,4,5-triol;[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 714.98 g/mol, XLogP of 0.00, 13 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-trimethylsilylethoxy)oxane-3,4,5-triol;[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 157139042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).