[(2R,3R,4S,5R,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] acetate

C44H48O6SSi — CID 134878594

IUPAC[(2R,3R,4S,5R,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](Sc2ccccc2)O[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C44H48O6SSi/c1-33(45)49-40-39(32-48-52(44(2,3)4,37-26-16-8-17-27-37)38-28-18-9-19-29-38)50-43(51-36-24-14-7-15-25-36)42(47-31-35-22-12-6-13-23-35)41(40)46-30-34-20-10-5-11-21-34/h5-29,39-43H,30-32H2,1-4H3/t39-,40-,41+,42-,43-/m1/s1
InChIKeyOEMQQNDZIHHMOD-BQLIBBPVSA-N
MW733.02 g/mol
LogP8.18
Rot. Bonds14

About [(2R,3R,4S,5R,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] acetate

[(2R,3R,4S,5R,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] acetate (PubChem CID 134878594) has the molecular formula C44H48O6SSi and a molecular weight of 733.02 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] acetate
PubChem CID134878594
Molecular FormulaC44H48O6SSi
Molecular Weight733.02 g/mol
Exact Mass732.29
IUPAC Name[(2R,3R,4S,5R,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](Sc2ccccc2)O[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C44H48O6SSi/c1-33(45)49-40-39(32-48-52(44(2,3)4,37-26-16-8-17-27-37)38-28-18-9-19-29-38)50-43(51-36-24-14-7-15-25-36)42(47-31-35-22-12-6-13-23-35)41(40)46-30-34-20-10-5-11-21-34/h5-29,39-43H,30-32H2,1-4H3/t39-,40-,41+,42-,43-/m1/s1
InChIKeyOEMQQNDZIHHMOD-BQLIBBPVSA-N
XLogP8.18
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.02
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] acetate with MolForge

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Related Compounds

beta-D-Glucopyranoside, phenyl 2,3,4,6-tetrakis-O-(phenylmethyl)-1-thio-
CID 11104158
(2S,3R,4R,5S,6R)-3,4,5-tris(benzyloxy)-2-methyl-6-(p-tolylthio)tetrahydro-2H-pyran
CID 11071610
Phenyl 2,3,4-Tri-O-benzyl-1-thio-beta-L-fucopyranoside
CID 10875084
[(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-4-phenylmethoxythiolan-2-yl] acetate
CID 10554417
Alpha-d-mannopyranoside, phenyl 2,3,4,6-tetrakis-o-(phenylmethyl)-1-thio-
CID 563133
(2R,3S,4S,5R,6S)-3,4,5-Tris(benzyloxy)-2-((benzyloxy)methyl)-6-(phenylthio)tetrahydro-2H-pyran
CID 11104159
(2S,3S,4S,5S,6R)-2-(fluoromethyl)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxane
CID 66728357
beta-D-Galactopyranoside, phenyl 1-thio-, tetrabenzoate
CID 14078079
2,3,4,6-tetra-O-benzylgalactopyranosyl phenyl sulfoxide
CID 3081659
Phenyl bzac4Glu
CID 16131344
Bn(-2)[Bn(-3)][TBDPS(-6)]a-Glc1F4Ac
CID 134878596
(2R,3S,4S,5R,6R)-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-phenylsulfanyloxane
CID 134936710

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] acetate (CID 134878594) is [(2R,3R,4S,5R,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] acetate is CC(=O)O[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](Sc2ccccc2)O[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of [(2R,3R,4S,5R,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] acetate?
The InChIKey is OEMQQNDZIHHMOD-BQLIBBPVSA-N. The full InChI is InChI=1S/C44H48O6SSi/c1-33(45)49-40-39(32-48-52(44(2,3)4,37-26-16-8-17-27-37)38-28-18-9-19-29-38)50-43(51-36-24-14-7-15-25-36)42(47-31-35-22-12-6-13-23-35)41(40)46-30-34-20-10-5-11-21-34/h5-29,39-43H,30-32H2,1-4H3/t39-,40-,41+,42-,43-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] acetate?
[(2R,3R,4S,5R,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] acetate has a molecular weight of 733.02 g/mol, XLogP of 8.18, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] acetate is sourced from PubChem (CID 134878594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).