[(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] benzoate

C49H78O8SSi2 — CID 11468629

IUPAC[(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] benzoate
SMILESCC(C)[Si](O[C@H](C)CCCC(C(/C=C/[C@H]1C[C@H](C/C=C\C=C\CO[Si](C)(C)C(C)(C)C)OC(C)(C)O1)OC(=O)c1ccccc1)S(=O)(=O)c1ccccc1)(C(C)C)C(C)C
InChIInChI=1S/C49H78O8SSi2/c1-37(2)60(38(3)4,39(5)6)57-40(7)26-25-32-46(58(51,52)44-30-22-18-23-31-44)45(54-47(50)41-27-19-17-20-28-41)34-33-43-36-42(55-49(11,12)56-43)29-21-15-16-24-35-53-59(13,14)48(8,9)10/h15-24,27-28,30-31,33-34,37-40,42-43,45-46H,25-26,29,32,35-36H2,1-14H3/b21-15-,24-16+,34-33+/t40-,42+,43+,45?,46?/m1/s1
InChIKeyUJFUHNSQMUPLSV-RMCJTZMKSA-N
MW883.39 g/mol
LogP12.80
Rot. Bonds22

About [(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] benzoate

[(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] benzoate (PubChem CID 11468629) has the molecular formula C49H78O8SSi2 and a molecular weight of 883.39 g/mol. Its IUPAC name is [(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] benzoate.

Molecular Properties

Compound Name[(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] benzoate
PubChem CID11468629
Molecular FormulaC49H78O8SSi2
Molecular Weight883.39 g/mol
Exact Mass882.50
IUPAC Name[(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] benzoate
SMILESCC(C)[Si](O[C@H](C)CCCC(C(/C=C/[C@H]1C[C@H](C/C=C\C=C\CO[Si](C)(C)C(C)(C)C)OC(C)(C)O1)OC(=O)c1ccccc1)S(=O)(=O)c1ccccc1)(C(C)C)C(C)C
InChIInChI=1S/C49H78O8SSi2/c1-37(2)60(38(3)4,39(5)6)57-40(7)26-25-32-46(58(51,52)44-30-22-18-23-31-44)45(54-47(50)41-27-19-17-20-28-41)34-33-43-36-42(55-49(11,12)56-43)29-21-15-16-24-35-53-59(13,14)48(8,9)10/h15-24,27-28,30-31,33-34,37-40,42-43,45-46H,25-26,29,32,35-36H2,1-14H3/b21-15-,24-16+,34-33+/t40-,42+,43+,45?,46?/m1/s1
InChIKeyUJFUHNSQMUPLSV-RMCJTZMKSA-N
XLogP12.80
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.39
LogP ≤ 512.80
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)-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] benzoate with MolForge

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Launch Full Analysis

Related Compounds

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[3-(Benzenesulfonyl)-1-phenyldecan-4-yl] benzoate
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t-Butyldimethylsilyl 3,4,6-tri-O-benzoyl-2-O-{(1S)-phenyl-2-phenylsulfanyl-ethyl}-beta-D-galactopyranoside
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[(4R)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylpentan-2-yl] benzoate
CID 134981804
[(E,8S)-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]-2-methylnon-1-en-3-yl] benzoate
CID 134982148
[(3R,5S,6R)-4-benzoyloxy-6-ethylsulfanyl-2-methyl-5-tri(propan-2-yl)silyloxyoxan-3-yl] benzoate
CID 135032364
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CID 163359644
(E)-1-cyclohexyl-5-(phenylsulfonyl)pent-3-en-1-yl benzoate
CID 163359648
(E)-3-ethyl-8-(phenylsulfonyl)oct-6-en-4-yl benzoate
CID 163359649
(E)-2-methyl-7-(phenylsulfonyl)hept-5-en-3-yl benzoate
CID 163359650
(E)-2-methyl-8-(phenylsulfonyl)oct-6-en-4-yl benzoate
CID 163359651

Frequently Asked Questions

What is the IUPAC name of [(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] benzoate?
The IUPAC name of [(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] benzoate (CID 11468629) is [(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] benzoate.
What is the SMILES notation for [(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] benzoate?
The canonical SMILES for [(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] benzoate is CC(C)[Si](O[C@H](C)CCCC(C(/C=C/[C@H]1C[C@H](C/C=C\C=C\CO[Si](C)(C)C(C)(C)C)OC(C)(C)O1)OC(=O)c1ccccc1)S(=O)(=O)c1ccccc1)(C(C)C)C(C)C.
What is the InChIKey of [(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] benzoate?
The InChIKey is UJFUHNSQMUPLSV-RMCJTZMKSA-N. The full InChI is InChI=1S/C49H78O8SSi2/c1-37(2)60(38(3)4,39(5)6)57-40(7)26-25-32-46(58(51,52)44-30-22-18-23-31-44)45(54-47(50)41-27-19-17-20-28-41)34-33-43-36-42(55-49(11,12)56-43)29-21-15-16-24-35-53-59(13,14)48(8,9)10/h15-24,27-28,30-31,33-34,37-40,42-43,45-46H,25-26,29,32,35-36H2,1-14H3/b21-15-,24-16+,34-33+/t40-,42+,43+,45?,46?/m1/s1.
What are the key properties of [(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] benzoate?
[(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] benzoate has a molecular weight of 883.39 g/mol, XLogP of 12.80, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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] benzoate is sourced from PubChem (CID 11468629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).