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

C36H64O9SSi2 — CID 102088970

IUPACmethyl 2-[(2R,3S,4S,5R,6S)-6-[(E,4S,5S)-7-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxyhept-1-enyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5-dimethyloxan-2-yl]acetate
SMILESCOC(=O)C[C@H]1O[C@@](O)(/C=C/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/C36H64O9SSi2/c1-26-31(25-32(37)42-10)43-36(38,27(2)33(26)45-48(13,14)35(6,7)8)23-18-21-29(41-9)30(44-47(11,12)34(3,4)5)22-24-46(39,40)28-19-16-15-17-20-28/h15-20,23,26-27,29-31,33,38H,21-22,24-25H2,1-14H3/b23-18+/t26-,27+,29-,30-,31+,33-,36-/m0/s1
InChIKeyCTXSXMSDQFGDPE-OSKUYVJYSA-N
MW729.14 g/mol
LogP7.52
Rot. Bonds15

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

methyl 2-[(2R,3S,4S,5R,6S)-6-[(E,4S,5S)-7-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxyhept-1-enyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5-dimethyloxan-2-yl]acetate (PubChem CID 102088970) has the molecular formula C36H64O9SSi2 and a molecular weight of 729.14 g/mol. Its IUPAC name is methyl 2-[(2R,3S,4S,5R,6S)-6-[(E,4S,5S)-7-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxyhept-1-enyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5-dimethyloxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,3S,4S,5R,6S)-6-[(E,4S,5S)-7-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxyhept-1-enyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5-dimethyloxan-2-yl]acetate
PubChem CID102088970
Molecular FormulaC36H64O9SSi2
Molecular Weight729.14 g/mol
Exact Mass728.38
IUPAC Namemethyl 2-[(2R,3S,4S,5R,6S)-6-[(E,4S,5S)-7-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxyhept-1-enyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5-dimethyloxan-2-yl]acetate
SMILESCOC(=O)C[C@H]1O[C@@](O)(/C=C/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/C36H64O9SSi2/c1-26-31(25-32(37)42-10)43-36(38,27(2)33(26)45-48(13,14)35(6,7)8)23-18-21-29(41-9)30(44-47(11,12)34(3,4)5)22-24-46(39,40)28-19-16-15-17-20-28/h15-20,23,26-27,29-31,33,38H,21-22,24-25H2,1-14H3/b23-18+/t26-,27+,29-,30-,31+,33-,36-/m0/s1
InChIKeyCTXSXMSDQFGDPE-OSKUYVJYSA-N
XLogP7.52
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.14
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Related Compounds

[(2S,3S,4R,5R,6R)-6-[2-(benzenesulfonyl)ethyl]-5-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3-methyloxan-2-yl]methoxy-tert-butyl-dimethylsilane
CID 99772740
[(2S)-4-(benzenesulfonyl)-2-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]butan-2-yl]oxy-trimethylsilane
CID 11307070
(2S,3R,4S,5R,6R)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropyl]-2-methoxy-2-[(E,4S)-4-methoxy-5-phenylmethoxypent-1-enyl]-3,5-dimethyloxan-4-ol
CID 11376494
methyl 2-[(4R,6S)-6-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]acetate
CID 134837499
methyl (E)-7-[1-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-(dimethylamino)cyclopentyl]hept-5-enoate
CID 5477939
methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]propanoate
CID 72714260
methyl (E)-4-[(2R,3S,4S,4'S,4aR,6S,7R,8S,9S,9aS)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,8-trimethyl-4',9-bis(phenylmethoxy)spiro[3,4,4a,6,7,8,9,9a-octahydropyrano[3,2-b]oxepine-2,2'-oxolane]-6-yl]but-2-enoate
CID 10628442
cyclooctane;methyl 3-(benzenesulfonyl)propanoate;nickel
CID 57373064
tert-butyl (4R)-4-[(Z,1R)-4-[(2S,3R,4R,5S,6R)-3-azido-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxyoxan-2-yl]-1-trimethylsilyloxybut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10534035
(6R)-5,5-bis(benzenesulfonyl)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]piperidin-2-one
CID 45113491
[(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;(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]propane-1,2-diol
CID 161407322
(E,1R,2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-hydroxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-9-iodo-4-methoxydec-8-ene-1,2-diol
CID 11320369

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,3S,4S,5R,6S)-6-[(E,4S,5S)-7-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxyhept-1-enyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5-dimethyloxan-2-yl]acetate?
The IUPAC name of methyl 2-[(2R,3S,4S,5R,6S)-6-[(E,4S,5S)-7-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxyhept-1-enyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5-dimethyloxan-2-yl]acetate (CID 102088970) is methyl 2-[(2R,3S,4S,5R,6S)-6-[(E,4S,5S)-7-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxyhept-1-enyl]-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,6S)-6-[(E,4S,5S)-7-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxyhept-1-enyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5-dimethyloxan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R,3S,4S,5R,6S)-6-[(E,4S,5S)-7-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxyhept-1-enyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5-dimethyloxan-2-yl]acetate is COC(=O)C[C@H]1O[C@@](O)(/C=C/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,6S)-6-[(E,4S,5S)-7-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxyhept-1-enyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5-dimethyloxan-2-yl]acetate?
The InChIKey is CTXSXMSDQFGDPE-OSKUYVJYSA-N. The full InChI is InChI=1S/C36H64O9SSi2/c1-26-31(25-32(37)42-10)43-36(38,27(2)33(26)45-48(13,14)35(6,7)8)23-18-21-29(41-9)30(44-47(11,12)34(3,4)5)22-24-46(39,40)28-19-16-15-17-20-28/h15-20,23,26-27,29-31,33,38H,21-22,24-25H2,1-14H3/b23-18+/t26-,27+,29-,30-,31+,33-,36-/m0/s1.
What are the key properties of methyl 2-[(2R,3S,4S,5R,6S)-6-[(E,4S,5S)-7-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxyhept-1-enyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5-dimethyloxan-2-yl]acetate?
methyl 2-[(2R,3S,4S,5R,6S)-6-[(E,4S,5S)-7-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxyhept-1-enyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5-dimethyloxan-2-yl]acetate has a molecular weight of 729.14 g/mol, XLogP of 7.52, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,3S,4S,5R,6S)-6-[(E,4S,5S)-7-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxyhept-1-enyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5-dimethyloxan-2-yl]acetate is sourced from PubChem (CID 102088970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).