[(E,8R)-4-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]non-1-en-3-yl] acetate

C41H70O8SSi2 — CID 134982554

IUPAC[(E,8R)-4-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]non-1-en-3-yl] acetate
SMILESCC(=O)OC(/C=C/[C@H]1C[C@H](C/C=C\C=C\CO[Si](C)(C)C(C)(C)C)OC(C)(C)O1)C(CCC[C@@H](C)O[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C41H70O8SSi2/c1-32(49-52(13,14)40(6,7)8)23-22-27-38(50(43,44)36-25-19-17-20-26-36)37(46-33(2)42)29-28-35-31-34(47-41(9,10)48-35)24-18-15-16-21-30-45-51(11,12)39(3,4)5/h15-21,25-26,28-29,32,34-35,37-38H,22-24,27,30-31H2,1-14H3/b18-15-,21-16+,29-28+/t32-,34+,35+,37?,38?/m1/s1
InChIKeyUHUYSZBSJGEBNT-WQKJDDCVSA-N
MW779.24 g/mol
LogP10.33
Rot. Bonds18

About [(E,8R)-4-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]non-1-en-3-yl] acetate

[(E,8R)-4-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]non-1-en-3-yl] acetate (PubChem CID 134982554) has the molecular formula C41H70O8SSi2 and a molecular weight of 779.24 g/mol. Its IUPAC name is [(E,8R)-4-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]non-1-en-3-yl] acetate.

Molecular Properties

Compound Name[(E,8R)-4-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]non-1-en-3-yl] acetate
PubChem CID134982554
Molecular FormulaC41H70O8SSi2
Molecular Weight779.24 g/mol
Exact Mass778.43
IUPAC Name[(E,8R)-4-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]non-1-en-3-yl] acetate
SMILESCC(=O)OC(/C=C/[C@H]1C[C@H](C/C=C\C=C\CO[Si](C)(C)C(C)(C)C)OC(C)(C)O1)C(CCC[C@@H](C)O[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C41H70O8SSi2/c1-32(49-52(13,14)40(6,7)8)23-22-27-38(50(43,44)36-25-19-17-20-26-36)37(46-33(2)42)29-28-35-31-34(47-41(9,10)48-35)24-18-15-16-21-30-45-51(11,12)39(3,4)5/h15-21,25-26,28-29,32,34-35,37-38H,22-24,27,30-31H2,1-14H3/b18-15-,21-16+,29-28+/t32-,34+,35+,37?,38?/m1/s1
InChIKeyUHUYSZBSJGEBNT-WQKJDDCVSA-N
XLogP10.33
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.24
LogP ≤ 510.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(E,8R)-4-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]non-1-en-3-yl] acetate with MolForge

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Related Compounds

[(E)-4-[(2S,6S)-6-[2-(benzenesulfonyl)ethyl]-6-methoxy-2,5-dihydropyran-2-yl]but-3-enoxy]-tri(propan-2-yl)silane
CID 134886730
[(E,8R)-4-(benzenesulfonyl)-1-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-8-tri(propan-2-yl)silyloxynon-1-en-3-yl] acetate
CID 134887132
[(Z)-3-[(2R)-5-(benzenesulfonyl)-6-oxooxan-2-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enyl] ethyl carbonate
CID 142742367
[(1R,3S,5R,6R)-5-(benzenesulfonyl)-3-(2,2-dimethylpropanoyloxymethyl)-6-trimethylsilyl-1,3,4,5,6,7-hexahydro-2-benzofuran-1-yl]methyl 2,2-dimethylpropanoate
CID 10864685
(2S)-4-[(1S,2S)-4-(benzenesulfonyl)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-1-(2-trimethylsilylethoxymethoxy)butyl]-2-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-2,3-dihydropyran-6-one
CID 10908737
[(3S,4E,6Z,8S,10E,12E,14S)-1-(benzenesulfonyl)-14-[tert-butyl(dimethyl)silyl]oxy-14-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-6,8,10-trimethyltetradeca-4,6,10,12-tetraen-3-yl] 2,2-dimethylpropanoate
CID 11205224
[2-(benzenesulfonyl)-2-[(1R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]-1-(cyclohexen-1-yl)ethyl] acetate
CID 12076777
3-[1-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxypentyl]-2H-furan-5-one
CID 14816184
[(5S,8S,9R,10E)-6-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-12-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3,3-dimethoxy-5,9,10-trimethyltrideca-10,12-dienoxy]-tri(propan-2-yl)silane
CID 44521786
methyl 2-(benzenesulfonyl)-3-[(4S,6Z)-7-(ethoxycarbonyloxymethyl)-2,2-di(propan-2-yl)-5,8-dihydro-4H-1,3,2-dioxasilocin-4-yl]propanoate
CID 53381243
[(Z)-4-[(2S)-4-(benzenesulfonyl)-5-oxooxolan-2-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]but-2-enyl] ethyl carbonate
CID 53381244
[(2R,6E,8E)-6-(benzenesulfonyl)-9-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]nona-6,8-dien-2-yl]oxy-tri(propan-2-yl)silane
CID 101161744

Frequently Asked Questions

What is the IUPAC name of [(E,8R)-4-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]non-1-en-3-yl] acetate?
The IUPAC name of [(E,8R)-4-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]non-1-en-3-yl] acetate (CID 134982554) is [(E,8R)-4-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]non-1-en-3-yl] acetate.
What is the SMILES notation for [(E,8R)-4-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]non-1-en-3-yl] acetate?
The canonical SMILES for [(E,8R)-4-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]non-1-en-3-yl] acetate is CC(=O)OC(/C=C/[C@H]1C[C@H](C/C=C\C=C\CO[Si](C)(C)C(C)(C)C)OC(C)(C)O1)C(CCC[C@@H](C)O[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(E,8R)-4-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]non-1-en-3-yl] acetate?
The InChIKey is UHUYSZBSJGEBNT-WQKJDDCVSA-N. The full InChI is InChI=1S/C41H70O8SSi2/c1-32(49-52(13,14)40(6,7)8)23-22-27-38(50(43,44)36-25-19-17-20-26-36)37(46-33(2)42)29-28-35-31-34(47-41(9,10)48-35)24-18-15-16-21-30-45-51(11,12)39(3,4)5/h15-21,25-26,28-29,32,34-35,37-38H,22-24,27,30-31H2,1-14H3/b18-15-,21-16+,29-28+/t32-,34+,35+,37?,38?/m1/s1.
What are the key properties of [(E,8R)-4-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]non-1-en-3-yl] acetate?
[(E,8R)-4-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]non-1-en-3-yl] acetate has a molecular weight of 779.24 g/mol, XLogP of 10.33, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,8R)-4-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]non-1-en-3-yl] acetate is sourced from PubChem (CID 134982554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).