[(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethylsulfanyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate

C35H46O6SSi — CID 11285036

IUPAC[(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethylsulfanyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
SMILESCCS[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C35H46O6SSi/c1-7-42-34-32(40-33(36)28-21-15-10-16-22-28)31(41-43(5,6)35(2,3)4)30(38-24-27-19-13-9-14-20-27)29(39-34)25-37-23-26-17-11-8-12-18-26/h8-22,29-32,34H,7,23-25H2,1-6H3/t29-,30-,31+,32-,34+/m1/s1
InChIKeyVZASTMNXDSAYPP-PUPFNBACSA-N
MW622.90 g/mol
LogP7.88
Rot. Bonds13

About [(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethylsulfanyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate

[(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethylsulfanyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate (PubChem CID 11285036) has the molecular formula C35H46O6SSi and a molecular weight of 622.90 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethylsulfanyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethylsulfanyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
PubChem CID11285036
Molecular FormulaC35H46O6SSi
Molecular Weight622.90 g/mol
Exact Mass622.28
IUPAC Name[(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethylsulfanyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
SMILESCCS[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C35H46O6SSi/c1-7-42-34-32(40-33(36)28-21-15-10-16-22-28)31(41-43(5,6)35(2,3)4)30(38-24-27-19-13-9-14-20-27)29(39-34)25-37-23-26-17-11-8-12-18-26/h8-22,29-32,34H,7,23-25H2,1-6H3/t29-,30-,31+,32-,34+/m1/s1
InChIKeyVZASTMNXDSAYPP-PUPFNBACSA-N
XLogP7.88
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.90
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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Bis-[3-O-(4-methylbenzoyl)-beta-D-galactopyranosyl]sulfane
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Bis-(3-O-benzoyl-beta-D-galactopyranosyl)sulfane
CID 25179521
[(2S,3S,5R,6S)-3,5-dibenzoyloxy-2,6-bis(tert-butylsulfanyl)thian-4-yl] benzoate
CID 44523385
[(2R,3R,4R,5R,6S)-3-acetylsulfanyl-4,5-dibenzoyloxy-6-[[(3S,4R)-4-ethenyl-8-oxo-4,6-dihydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]oxan-2-yl]methyl benzoate
CID 137638322
[(2R,3S,4R,5R,6S)-3-acetylsulfanyl-4,5-dibenzoyloxy-6-[[(3S,4R)-4-ethenyl-8-oxo-4,6-dihydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]oxan-2-yl]methyl benzoate
CID 137658190
beta-D-Galactopyranoside, phenyl 1-thio-, tetrabenzoate
CID 14078079
Ethyl 2,6-DI-O-benzoyl-1-thio-beta-D-galactopyranoside
CID 72980579
beta-D-Galactopyranoside, ethyl 1-thio-, 2,4,6-tribenzoate
CID 74889654
beta-D-Galactopyranoside, ethyl 3-O-[(1S)-1-(cyclohexylmethyl)-2-oxo-2-(phenylmethoxy)ethyl]-1-thio-, 2,4,6-tribenzoate
CID 101058569
[(2R)-2-acetyloxy-2-[(2R,3R)-3-[tert-butyl(diphenyl)silyl]oxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] benzoate
CID 177657200
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CID 10581836

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethylsulfanyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?
The IUPAC name of [(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethylsulfanyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate (CID 11285036) is [(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethylsulfanyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate.
What is the SMILES notation for [(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethylsulfanyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?
The canonical SMILES for [(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethylsulfanyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate is CCS[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethylsulfanyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?
The InChIKey is VZASTMNXDSAYPP-PUPFNBACSA-N. The full InChI is InChI=1S/C35H46O6SSi/c1-7-42-34-32(40-33(36)28-21-15-10-16-22-28)31(41-43(5,6)35(2,3)4)30(38-24-27-19-13-9-14-20-27)29(39-34)25-37-23-26-17-11-8-12-18-26/h8-22,29-32,34H,7,23-25H2,1-6H3/t29-,30-,31+,32-,34+/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethylsulfanyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?
[(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethylsulfanyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate has a molecular weight of 622.90 g/mol, XLogP of 7.88, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethylsulfanyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate is sourced from PubChem (CID 11285036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).