methyl 2-[(2R,3S,4S,5R,6R)-6-[(1S,2S,4S,5S)-7-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxy-4-methoxyheptyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5-dimethyloxan-2-yl]acetate

C36H66O11SSi2 — CID 102088962

IUPACmethyl 2-[(2R,3S,4S,5R,6R)-6-[(1S,2S,4S,5S)-7-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxy-4-methoxyheptyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5-dimethyloxan-2-yl]acetate
SMILESCOC(=O)C[C@H]1O[C@@](O)([C@@H](O)[C@@H](O)C[C@H](OC)[C@H](CCS(=O)(=O)c2ccccc2)O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C
InChIInChI=1S/C36H66O11SSi2/c1-24-29(23-31(38)44-10)45-36(40,25(2)32(24)47-50(13,14)35(6,7)8)33(39)27(37)22-30(43-9)28(46-49(11,12)34(3,4)5)20-21-48(41,42)26-18-16-15-17-19-26/h15-19,24-25,27-30,32-33,37,39-40H,20-23H2,1-14H3/t24-,25+,27-,28-,29+,30-,32-,33-,36+/m0/s1
InChIKeyVQOWYXDBJVUFET-PDZFVGIFSA-N
MW763.15 g/mol
LogP5.68
Rot. Bonds16

About methyl 2-[(2R,3S,4S,5R,6R)-6-[(1S,2S,4S,5S)-7-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxy-4-methoxyheptyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5-dimethyloxan-2-yl]acetate

methyl 2-[(2R,3S,4S,5R,6R)-6-[(1S,2S,4S,5S)-7-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxy-4-methoxyheptyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5-dimethyloxan-2-yl]acetate (PubChem CID 102088962) has the molecular formula C36H66O11SSi2 and a molecular weight of 763.15 g/mol. Its IUPAC name is methyl 2-[(2R,3S,4S,5R,6R)-6-[(1S,2S,4S,5S)-7-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxy-4-methoxyheptyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5-dimethyloxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,3S,4S,5R,6R)-6-[(1S,2S,4S,5S)-7-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxy-4-methoxyheptyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5-dimethyloxan-2-yl]acetate
PubChem CID102088962
Molecular FormulaC36H66O11SSi2
Molecular Weight763.15 g/mol
Exact Mass762.39
IUPAC Namemethyl 2-[(2R,3S,4S,5R,6R)-6-[(1S,2S,4S,5S)-7-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxy-4-methoxyheptyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5-dimethyloxan-2-yl]acetate
SMILESCOC(=O)C[C@H]1O[C@@](O)([C@@H](O)[C@@H](O)C[C@H](OC)[C@H](CCS(=O)(=O)c2ccccc2)O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C
InChIInChI=1S/C36H66O11SSi2/c1-24-29(23-31(38)44-10)45-36(40,25(2)32(24)47-50(13,14)35(6,7)8)33(39)27(37)22-30(43-9)28(46-49(11,12)34(3,4)5)20-21-48(41,42)26-18-16-15-17-19-26/h15-19,24-25,27-30,32-33,37,39-40H,20-23H2,1-14H3/t24-,25+,27-,28-,29+,30-,32-,33-,36+/m0/s1
InChIKeyVQOWYXDBJVUFET-PDZFVGIFSA-N
XLogP5.68
TPSA158.05 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500763.15
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl 2-[(2R,3S,4S,5R,6R)-6-[(1S,2S,4S,5S)-7-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxy-4-methoxyheptyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5-dimethyloxan-2-yl]acetate with MolForge

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Related Compounds

2-((2S,3S,4R,5R)-5-((S)-2,3-Bis((tert-butyldimethylsilyl)oxy)propyl)-4-methoxy-3-((phenylsulfonyl)methyl)tetrahydrofuran-2-yl)acetaldehyde
CID 58991050
ethyl 2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-dihydroxypropyl]-4-methoxyoxolan-2-yl]acetate
CID 132528216
(2S,3S,4R,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxyoxan-4-ol
CID 139249861
methyl 2-[(2R,3S,4S,5R,6R)-6-[(4R,5S)-5-[(2S,3S)-5-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypentyl]-2-oxo-1,3-dioxolan-4-yl]-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3,5-dimethyloxan-2-yl]acetate
CID 168302248
2-[(3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]acetaldehyde
CID 58991089
2-[3-(Benzenesulfonylmethyl)-5-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]acetaldehyde
CID 72483189
2-[(3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]acetaldehyde
CID 88913803
Methyl (R)-2-((2S,3S,4R,5R)-5-((S)-2,3-bis((tert-butyldimethylsilyl)oxy)propyl)-4-methoxy-2-(((2R,4R,6S)-4-methyl-3-methylene-6-(2-((2S,5S)-3-methylene-5-(3-((triethylsilyl)oxy)propyl)tetrahydrofuran-2-yl)ethyl)tetrahydro-2H-pyran-2-yl)methyl)tetrahydrofuran-3-yl)-2-(phenylsulfonyl)acetate
CID 131749853
(S)-methyl 2-((2S,3S,4R,5R)-5-((S)-2,3-bis((tert-butyldimethylsilyl)oxy)propyl)-4-methoxy-2-(((2R,4R,6S)-4-methyl-3-methylene-6-(2-((2S,5S)-3-methylene-5-(3-((triethylsilyl)oxy)propyl)tetrahydrofuran-2-yl)ethyl)tetrahydro-2H-pyran-2-yl)methyl)tetrahydrofuran-3-yl)-2-(phenylsulfonyl)acetate
CID 131749855
2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]acetaldehyde;[(2S)-1-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-tert-butyl-dimethylsilane
CID 160401129
2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methyloxolan-2-yl]acetaldehyde;(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]propane-1,2-diol
CID 160574279
2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-5-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methyloxolan-2-yl]acetaldehyde;(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]propane-1,2-diol
CID 160574280

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,3S,4S,5R,6R)-6-[(1S,2S,4S,5S)-7-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxy-4-methoxyheptyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5-dimethyloxan-2-yl]acetate?
The IUPAC name of methyl 2-[(2R,3S,4S,5R,6R)-6-[(1S,2S,4S,5S)-7-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxy-4-methoxyheptyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5-dimethyloxan-2-yl]acetate (CID 102088962) is methyl 2-[(2R,3S,4S,5R,6R)-6-[(1S,2S,4S,5S)-7-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxy-4-methoxyheptyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5-dimethyloxan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,3S,4S,5R,6R)-6-[(1S,2S,4S,5S)-7-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxy-4-methoxyheptyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5-dimethyloxan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R,3S,4S,5R,6R)-6-[(1S,2S,4S,5S)-7-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxy-4-methoxyheptyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5-dimethyloxan-2-yl]acetate is COC(=O)C[C@H]1O[C@@](O)([C@@H](O)[C@@H](O)C[C@H](OC)[C@H](CCS(=O)(=O)c2ccccc2)O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C.
What is the InChIKey of methyl 2-[(2R,3S,4S,5R,6R)-6-[(1S,2S,4S,5S)-7-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxy-4-methoxyheptyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5-dimethyloxan-2-yl]acetate?
The InChIKey is VQOWYXDBJVUFET-PDZFVGIFSA-N. The full InChI is InChI=1S/C36H66O11SSi2/c1-24-29(23-31(38)44-10)45-36(40,25(2)32(24)47-50(13,14)35(6,7)8)33(39)27(37)22-30(43-9)28(46-49(11,12)34(3,4)5)20-21-48(41,42)26-18-16-15-17-19-26/h15-19,24-25,27-30,32-33,37,39-40H,20-23H2,1-14H3/t24-,25+,27-,28-,29+,30-,32-,33-,36+/m0/s1.
What are the key properties of methyl 2-[(2R,3S,4S,5R,6R)-6-[(1S,2S,4S,5S)-7-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxy-4-methoxyheptyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5-dimethyloxan-2-yl]acetate?
methyl 2-[(2R,3S,4S,5R,6R)-6-[(1S,2S,4S,5S)-7-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxy-4-methoxyheptyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5-dimethyloxan-2-yl]acetate has a molecular weight of 763.15 g/mol, XLogP of 5.68, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,3S,4S,5R,6R)-6-[(1S,2S,4S,5S)-7-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxy-4-methoxyheptyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5-dimethyloxan-2-yl]acetate is sourced from PubChem (CID 102088962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).