(2S,3R,4S,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-ol

C33H44O6SSi — CID 45273843

IUPAC(2S,3R,4S,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-ol
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1O[C@H](CO)[C@@H](OCc2ccccc2)[C@H](O)[C@H]1O[C@H](CSc1ccccc1)c1ccccc1
InChIInChI=1S/C33H44O6SSi/c1-33(2,3)41(4,5)39-32-31(29(35)30(27(21-34)38-32)36-22-24-15-9-6-10-16-24)37-28(25-17-11-7-12-18-25)23-40-26-19-13-8-14-20-26/h6-20,27-32,34-35H,21-23H2,1-5H3/t27-,28-,29+,30-,31-,32+/m1/s1
InChIKeyNOIGDQDXHWCUOF-OXODEJSPSA-N
MW596.86 g/mol
LogP6.59
Rot. Bonds12

About (2S,3R,4S,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-ol

(2S,3R,4S,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-ol (PubChem CID 45273843) has the molecular formula C33H44O6SSi and a molecular weight of 596.86 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-ol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-ol
PubChem CID45273843
Molecular FormulaC33H44O6SSi
Molecular Weight596.86 g/mol
Exact Mass596.26
IUPAC Name(2S,3R,4S,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-ol
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1O[C@H](CO)[C@@H](OCc2ccccc2)[C@H](O)[C@H]1O[C@H](CSc1ccccc1)c1ccccc1
InChIInChI=1S/C33H44O6SSi/c1-33(2,3)41(4,5)39-32-31(29(35)30(27(21-34)38-32)36-22-24-15-9-6-10-16-24)37-28(25-17-11-7-12-18-25)23-40-26-19-13-8-14-20-26/h6-20,27-32,34-35H,21-23H2,1-5H3/t27-,28-,29+,30-,31-,32+/m1/s1
InChIKeyNOIGDQDXHWCUOF-OXODEJSPSA-N
XLogP6.59
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.86
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,3R,4S,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-ol with MolForge

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Related Compounds

D-ribo-Hexose, 3-deoxy-6-O-[(1,1-dimethylethyl)diphenylsilyl]-5-C-methyl-2-O-methyl-4-O-(phenylmethyl)-, cyclic 1,2-ethanediyl dithioacetal
CID 165366570
[(2R,3R,4S,5R,6S)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 6610885
(2R,3R,4S,5R,6S)-4,5-Bis(benzyloxy)-2-((benzyloxy)methyl)-6-(phenylthio)tetrahydro-2H-pyran-3-ol
CID 10886062
(2S,3R,4R,5R,6R)-4,5-Bis(benzyloxy)-6-((benzyloxy)methyl)-2-(phenylthio)tetrahydro-2H-pyran-3-ol
CID 10886063
Phenyl 2,3,4-tri-O-benzyl-1-thio-beta-D-glucopyranoside
CID 10929617
Phenyl 3,4,6-tris-O-(phenylmethyl)-1-thio-beta-D-galactopyranoside
CID 11145987
tert-butyldiphenyl(((2R,3R,4S,5R,6S)-3,4,5-tris(benzyloxy)-6-(phenylthio)tetrahydro-2H-pyran-2-yl)methoxy)silane
CID 11505988
[3,4,5-Tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol
CID 14260530
Phenyl 2,3,6-tri-O-benzyl-b-D-thioglucopyranoside
CID 23115737
[(6R,8aS)-8-hydroxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
CID 126713895
(6S,8aR)-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 126757694
[(3R,6R)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol
CID 134940285

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-ol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-ol (CID 45273843) is (2S,3R,4S,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-ol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-ol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-ol is CC(C)(C)[Si](C)(C)O[C@@H]1O[C@H](CO)[C@@H](OCc2ccccc2)[C@H](O)[C@H]1O[C@H](CSc1ccccc1)c1ccccc1.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-ol?
The InChIKey is NOIGDQDXHWCUOF-OXODEJSPSA-N. The full InChI is InChI=1S/C33H44O6SSi/c1-33(2,3)41(4,5)39-32-31(29(35)30(27(21-34)38-32)36-22-24-15-9-6-10-16-24)37-28(25-17-11-7-12-18-25)23-40-26-19-13-8-14-20-26/h6-20,27-32,34-35H,21-23H2,1-5H3/t27-,28-,29+,30-,31-,32+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-ol?
(2S,3R,4S,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-ol has a molecular weight of 596.86 g/mol, XLogP of 6.59, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-ol is sourced from PubChem (CID 45273843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).