[(3R,4S,5S,6R)-2-(benzenesulfinyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-dimethylsilane

C63H70O12SSi — CID 134901171

IUPAC[(3R,4S,5S,6R)-2-(benzenesulfinyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-dimethylsilane
SMILESCO[C@H]1O[C@H](CO[Si](C)(C)O[C@H]2C(S(=O)c3ccccc3)O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C63H70O12SSi/c1-65-62-60(71-44-52-35-21-9-22-36-52)58(69-42-50-31-17-7-18-32-50)57(68-41-49-29-15-6-16-30-49)55(73-62)46-72-77(2,3)75-61-59(70-43-51-33-19-8-20-34-51)56(67-40-48-27-13-5-14-28-48)54(45-66-39-47-25-11-4-12-26-47)74-63(61)76(64)53-37-23-10-24-38-53/h4-38,54-63H,39-46H2,1-3H3/t54-,55-,56+,57-,58+,59+,60-,61-,62+,63?,76?/m1/s1
InChIKeyHULKCNMYHCUVSJ-NHPWGGBUSA-N
MW1079.39 g/mol
LogP11.14
Rot. Bonds27

About [(3R,4S,5S,6R)-2-(benzenesulfinyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-dimethylsilane

[(3R,4S,5S,6R)-2-(benzenesulfinyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-dimethylsilane (PubChem CID 134901171) has the molecular formula C63H70O12SSi and a molecular weight of 1079.39 g/mol. Its IUPAC name is [(3R,4S,5S,6R)-2-(benzenesulfinyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-dimethylsilane.

Molecular Properties

Compound Name[(3R,4S,5S,6R)-2-(benzenesulfinyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-dimethylsilane
PubChem CID134901171
Molecular FormulaC63H70O12SSi
Molecular Weight1079.39 g/mol
Exact Mass1078.44
IUPAC Name[(3R,4S,5S,6R)-2-(benzenesulfinyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-dimethylsilane
SMILESCO[C@H]1O[C@H](CO[Si](C)(C)O[C@H]2C(S(=O)c3ccccc3)O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C63H70O12SSi/c1-65-62-60(71-44-52-35-21-9-22-36-52)58(69-42-50-31-17-7-18-32-50)57(68-41-49-29-15-6-16-30-49)55(73-62)46-72-77(2,3)75-61-59(70-43-51-33-19-8-20-34-51)56(67-40-48-27-13-5-14-28-48)54(45-66-39-47-25-11-4-12-26-47)74-63(61)76(64)53-37-23-10-24-38-53/h4-38,54-63H,39-46H2,1-3H3/t54-,55-,56+,57-,58+,59+,60-,61-,62+,63?,76?/m1/s1
InChIKeyHULKCNMYHCUVSJ-NHPWGGBUSA-N
XLogP11.14
TPSA118.60 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001079.39
LogP ≤ 511.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(3R,4S,5S,6R)-2-(benzenesulfinyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-dimethylsilane with MolForge

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Related Compounds

beta-D-Glucopyranoside, phenyl 2,3,4,6-tetrakis-O-(phenylmethyl)-1-thio-
CID 11104158
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
2,3,4,6-tetra-O-benzylgalactopyranosyl phenyl sulfoxide
CID 3081659
Phenyl bzac4Glu
CID 16131344
(2R,3S,4S,5R,6S)-3,4,5-tris(Benzyloxy)-2-((benzyloxy)methyl)-6-(p-tolylthio)tetrahydro-2H-pyran
CID 11050551
tert-butyldiphenyl(((2R,3R,4S,5R,6S)-3,4,5-tris(benzyloxy)-6-(phenylthio)tetrahydro-2H-pyran-2-yl)methoxy)silane
CID 11505988
2-(Benzenesulfinyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 14017982
phenyl 2,3,4,6-tetra-O-benzyl-1-thio-d-mannopyranoside
CID 21097687
Phenyl 2,3,4,6-Tetra-O-benzyl-1-thio-beta-D-galactopyranoside
CID 46782749
2-[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-yl]oxyoxane
CID 59141073
(3R,6S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane
CID 134975268

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,6R)-2-(benzenesulfinyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-dimethylsilane?
The IUPAC name of [(3R,4S,5S,6R)-2-(benzenesulfinyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-dimethylsilane (CID 134901171) is [(3R,4S,5S,6R)-2-(benzenesulfinyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-dimethylsilane.
What is the SMILES notation for [(3R,4S,5S,6R)-2-(benzenesulfinyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-dimethylsilane?
The canonical SMILES for [(3R,4S,5S,6R)-2-(benzenesulfinyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-dimethylsilane is CO[C@H]1O[C@H](CO[Si](C)(C)O[C@H]2C(S(=O)c3ccccc3)O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of [(3R,4S,5S,6R)-2-(benzenesulfinyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-dimethylsilane?
The InChIKey is HULKCNMYHCUVSJ-NHPWGGBUSA-N. The full InChI is InChI=1S/C63H70O12SSi/c1-65-62-60(71-44-52-35-21-9-22-36-52)58(69-42-50-31-17-7-18-32-50)57(68-41-49-29-15-6-16-30-49)55(73-62)46-72-77(2,3)75-61-59(70-43-51-33-19-8-20-34-51)56(67-40-48-27-13-5-14-28-48)54(45-66-39-47-25-11-4-12-26-47)74-63(61)76(64)53-37-23-10-24-38-53/h4-38,54-63H,39-46H2,1-3H3/t54-,55-,56+,57-,58+,59+,60-,61-,62+,63?,76?/m1/s1.
What are the key properties of [(3R,4S,5S,6R)-2-(benzenesulfinyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-dimethylsilane?
[(3R,4S,5S,6R)-2-(benzenesulfinyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-dimethylsilane has a molecular weight of 1079.39 g/mol, XLogP of 11.14, 27 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S,6R)-2-(benzenesulfinyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-dimethylsilane is sourced from PubChem (CID 134901171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).