[(2R,3R,4R,5R,6S)-5-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxan-4-yl] acetate

C23H36O7SSi — CID 11283121

IUPAC[(2R,3R,4R,5R,6S)-5-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](Sc2ccc(C)cc2)O[C@H](CO)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H36O7SSi/c1-14-9-11-17(12-10-14)31-22-21(28-16(3)26)20(27-15(2)25)19(18(13-24)29-22)30-32(7,8)23(4,5)6/h9-12,18-22,24H,13H2,1-8H3/t18-,19-,20+,21-,22+/m1/s1
InChIKeyGPZYAIACRVVGBL-BDHVOXNPSA-N
MW484.69 g/mol
LogP4.06
Rot. Bonds7

About [(2R,3R,4R,5R,6S)-5-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxan-4-yl] acetate

[(2R,3R,4R,5R,6S)-5-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxan-4-yl] acetate (PubChem CID 11283121) has the molecular formula C23H36O7SSi and a molecular weight of 484.69 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6S)-5-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6S)-5-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxan-4-yl] acetate
PubChem CID11283121
Molecular FormulaC23H36O7SSi
Molecular Weight484.69 g/mol
Exact Mass484.20
IUPAC Name[(2R,3R,4R,5R,6S)-5-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](Sc2ccc(C)cc2)O[C@H](CO)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H36O7SSi/c1-14-9-11-17(12-10-14)31-22-21(28-16(3)26)20(27-15(2)25)19(18(13-24)29-22)30-32(7,8)23(4,5)6/h9-12,18-22,24H,13H2,1-8H3/t18-,19-,20+,21-,22+/m1/s1
InChIKeyGPZYAIACRVVGBL-BDHVOXNPSA-N
XLogP4.06
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.69
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6S)-5-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxan-4-yl] acetate?
The IUPAC name of [(2R,3R,4R,5R,6S)-5-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxan-4-yl] acetate (CID 11283121) is [(2R,3R,4R,5R,6S)-5-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxan-4-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,5R,6S)-5-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxan-4-yl] acetate?
The canonical SMILES for [(2R,3R,4R,5R,6S)-5-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxan-4-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](Sc2ccc(C)cc2)O[C@H](CO)[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2R,3R,4R,5R,6S)-5-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxan-4-yl] acetate?
The InChIKey is GPZYAIACRVVGBL-BDHVOXNPSA-N. The full InChI is InChI=1S/C23H36O7SSi/c1-14-9-11-17(12-10-14)31-22-21(28-16(3)26)20(27-15(2)25)19(18(13-24)29-22)30-32(7,8)23(4,5)6/h9-12,18-22,24H,13H2,1-8H3/t18-,19-,20+,21-,22+/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6S)-5-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxan-4-yl] acetate?
[(2R,3R,4R,5R,6S)-5-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxan-4-yl] acetate has a molecular weight of 484.69 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6S)-5-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxan-4-yl] acetate is sourced from PubChem (CID 11283121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).