O-[(4S,5R)-2-(benzenesulfonyl)-1-[(3S,4R,5R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methyl-5-(phenylmethoxymethoxy)hexan-3-yl] methylsulfanylmethanethioate

C49H66O9S3Si — CID 134886783

IUPACO-[(4S,5R)-2-(benzenesulfonyl)-1-[(3S,4R,5R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methyl-5-(phenylmethoxymethoxy)hexan-3-yl] methylsulfanylmethanethioate
SMILESCSC(=S)OC(C(C[C@H]1CO[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)S(=O)(=O)c1ccccc1)[C@@H](C)[C@@H](C)OCOCc1ccccc1
InChIInChI=1S/C49H66O9S3Si/c1-36(37(2)56-35-52-30-38-21-13-9-14-22-38)45(58-48(59)60-6)44(61(50,51)42-27-19-12-20-28-42)29-41-33-53-43(34-57-62(7,8)49(3,4)5)47(55-32-40-25-17-11-18-26-40)46(41)54-31-39-23-15-10-16-24-39/h9-28,36-37,41,43-47H,29-35H2,1-8H3/t36-,37+,41-,43-,44?,45?,46+,47-/m0/s1
InChIKeyXXXMIPNLFWNGSW-MXFNMVJRSA-N
MW923.35 g/mol
LogP10.68
Rot. Bonds22

About O-[(4S,5R)-2-(benzenesulfonyl)-1-[(3S,4R,5R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methyl-5-(phenylmethoxymethoxy)hexan-3-yl] methylsulfanylmethanethioate

O-[(4S,5R)-2-(benzenesulfonyl)-1-[(3S,4R,5R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methyl-5-(phenylmethoxymethoxy)hexan-3-yl] methylsulfanylmethanethioate (PubChem CID 134886783) has the molecular formula C49H66O9S3Si and a molecular weight of 923.35 g/mol. Its IUPAC name is O-[(4S,5R)-2-(benzenesulfonyl)-1-[(3S,4R,5R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methyl-5-(phenylmethoxymethoxy)hexan-3-yl] methylsulfanylmethanethioate.

Molecular Properties

Compound NameO-[(4S,5R)-2-(benzenesulfonyl)-1-[(3S,4R,5R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methyl-5-(phenylmethoxymethoxy)hexan-3-yl] methylsulfanylmethanethioate
PubChem CID134886783
Molecular FormulaC49H66O9S3Si
Molecular Weight923.35 g/mol
Exact Mass922.36
IUPAC NameO-[(4S,5R)-2-(benzenesulfonyl)-1-[(3S,4R,5R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methyl-5-(phenylmethoxymethoxy)hexan-3-yl] methylsulfanylmethanethioate
SMILESCSC(=S)OC(C(C[C@H]1CO[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)S(=O)(=O)c1ccccc1)[C@@H](C)[C@@H](C)OCOCc1ccccc1
InChIInChI=1S/C49H66O9S3Si/c1-36(37(2)56-35-52-30-38-21-13-9-14-22-38)45(58-48(59)60-6)44(61(50,51)42-27-19-12-20-28-42)29-41-33-53-43(34-57-62(7,8)49(3,4)5)47(55-32-40-25-17-11-18-26-40)46(41)54-31-39-23-15-10-16-24-39/h9-28,36-37,41,43-47H,29-35H2,1-8H3/t36-,37+,41-,43-,44?,45?,46+,47-/m0/s1
InChIKeyXXXMIPNLFWNGSW-MXFNMVJRSA-N
XLogP10.68
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500923.35
LogP ≤ 510.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze O-[(4S,5R)-2-(benzenesulfonyl)-1-[(3S,4R,5R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methyl-5-(phenylmethoxymethoxy)hexan-3-yl] methylsulfanylmethanethioate with MolForge

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Related Compounds

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CID 11505988
tert-butyldimethyl(((2R,3R,4S,5R)-3,4,5-tris(benzyloxy)-6-((2-methylallyl)sulfonyl)tetrahydro-2H-pyran-2-yl)methoxy)silane
CID 162786686
[(2R,3S,4S)-6-(benzenesulfonyl)-3-methyl-2-(4-phenylmethoxybutyl)oxan-4-yl]oxy-tert-butyl-dimethylsilane
CID 10951578
[(2S,3S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-3-yl]oxy-triethylsilane
CID 11158739
(4S,6S)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-4-methyl-6-phenylmethoxy-7-triethylsilyloxyheptan-3-one
CID 11182199
(2S,3R,4S,5R,6R)-2-(benzenesulfonyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11273847
(4R,6R,7R)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-4-methyl-6,9-bis(phenylmethoxy)-7-triethylsilyloxynonan-3-one
CID 11378213
[(2S,3S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxyoxan-3-yl]oxy-triethylsilane
CID 11446056
ethyl [(2S,3R,4S,5R,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanesulfonate
CID 12009919
[(1R,4S)-3-(benzenesulfonyl)-4-[(E)-2-(methoxymethoxymethyl)-7-phenylmethoxyhept-2-enyl]cyclopent-2-en-1-yl]oxy-tert-butyl-diphenylsilane
CID 13830730
(E,3S,7S,8S)-2-(benzenesulfonyl)-1-[(2S,3S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5-methyloxan-2-yl]-3,5-dimethyl-8,9-bis(phenylmethoxy)-7-(phenylmethoxymethyl)non-5-en-1-one
CID 14262211
tert-butyl-[3-[(1R,3S,5S,6S,8S,10S,11R,13R,14S)-8-ethylsulfanyl-10-(methoxymethoxy)-5,13-dimethyl-14-phenylmethoxy-13-(phenylmethoxymethyl)-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-6-yl]propoxy]-diphenylsilane
CID 44195618

Frequently Asked Questions

What is the IUPAC name of O-[(4S,5R)-2-(benzenesulfonyl)-1-[(3S,4R,5R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methyl-5-(phenylmethoxymethoxy)hexan-3-yl] methylsulfanylmethanethioate?
The IUPAC name of O-[(4S,5R)-2-(benzenesulfonyl)-1-[(3S,4R,5R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methyl-5-(phenylmethoxymethoxy)hexan-3-yl] methylsulfanylmethanethioate (CID 134886783) is O-[(4S,5R)-2-(benzenesulfonyl)-1-[(3S,4R,5R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methyl-5-(phenylmethoxymethoxy)hexan-3-yl] methylsulfanylmethanethioate.
What is the SMILES notation for O-[(4S,5R)-2-(benzenesulfonyl)-1-[(3S,4R,5R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methyl-5-(phenylmethoxymethoxy)hexan-3-yl] methylsulfanylmethanethioate?
The canonical SMILES for O-[(4S,5R)-2-(benzenesulfonyl)-1-[(3S,4R,5R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methyl-5-(phenylmethoxymethoxy)hexan-3-yl] methylsulfanylmethanethioate is CSC(=S)OC(C(C[C@H]1CO[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)S(=O)(=O)c1ccccc1)[C@@H](C)[C@@H](C)OCOCc1ccccc1.
What is the InChIKey of O-[(4S,5R)-2-(benzenesulfonyl)-1-[(3S,4R,5R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methyl-5-(phenylmethoxymethoxy)hexan-3-yl] methylsulfanylmethanethioate?
The InChIKey is XXXMIPNLFWNGSW-MXFNMVJRSA-N. The full InChI is InChI=1S/C49H66O9S3Si/c1-36(37(2)56-35-52-30-38-21-13-9-14-22-38)45(58-48(59)60-6)44(61(50,51)42-27-19-12-20-28-42)29-41-33-53-43(34-57-62(7,8)49(3,4)5)47(55-32-40-25-17-11-18-26-40)46(41)54-31-39-23-15-10-16-24-39/h9-28,36-37,41,43-47H,29-35H2,1-8H3/t36-,37+,41-,43-,44?,45?,46+,47-/m0/s1.
What are the key properties of O-[(4S,5R)-2-(benzenesulfonyl)-1-[(3S,4R,5R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methyl-5-(phenylmethoxymethoxy)hexan-3-yl] methylsulfanylmethanethioate?
O-[(4S,5R)-2-(benzenesulfonyl)-1-[(3S,4R,5R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methyl-5-(phenylmethoxymethoxy)hexan-3-yl] methylsulfanylmethanethioate has a molecular weight of 923.35 g/mol, XLogP of 10.68, 22 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(4S,5R)-2-(benzenesulfonyl)-1-[(3S,4R,5R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methyl-5-(phenylmethoxymethoxy)hexan-3-yl] methylsulfanylmethanethioate is sourced from PubChem (CID 134886783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).