[(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

C47H74O8SSi2 — CID 134982148

IUPAC[(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
SMILESC/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(OC(=O)c1ccccc1)C(CCC[C@H](C)O[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C47H74O8SSi2/c1-36(34-40-35-39(53-47(9,10)54-40)29-21-15-16-24-33-51-57(11,12)45(3,4)5)43(52-44(48)38-27-19-17-20-28-38)42(56(49,50)41-30-22-18-23-31-41)32-25-26-37(2)55-58(13,14)46(6,7)8/h15-24,27-28,30-31,34,37,39-40,42-43H,25-26,29,32-33,35H2,1-14H3/b21-15-,24-16+,36-34+/t37-,39-,40-,42?,43?/m0/s1
InChIKeyHIZDGCJLLUJHCE-TVPXZNCESA-N
MW855.34 g/mol
LogP12.02
Rot. Bonds19

About [(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

[(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 (PubChem CID 134982148) has the molecular formula C47H74O8SSi2 and a molecular weight of 855.34 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID134982148
Molecular FormulaC47H74O8SSi2
Molecular Weight855.34 g/mol
Exact Mass854.46
IUPAC Name[(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
SMILESC/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(OC(=O)c1ccccc1)C(CCC[C@H](C)O[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C47H74O8SSi2/c1-36(34-40-35-39(53-47(9,10)54-40)29-21-15-16-24-33-51-57(11,12)45(3,4)5)43(52-44(48)38-27-19-17-20-28-38)42(56(49,50)41-30-22-18-23-31-41)32-25-26-37(2)55-58(13,14)46(6,7)8/h15-24,27-28,30-31,34,37,39-40,42-43H,25-26,29,32-33,35H2,1-14H3/b21-15-,24-16+,36-34+/t37-,39-,40-,42?,43?/m0/s1
InChIKeyHIZDGCJLLUJHCE-TVPXZNCESA-N
XLogP12.02
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.34
LogP ≤ 512.02
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,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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(Benzenesulfonyl)-1-phenyldecan-3-yl] benzoate
CID 101692197
[(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
[3-(Benzenesulfonyl)-1-phenyldecan-4-yl] benzoate
CID 15310100
t-Butyldimethylsilyl 3,4,6-tri-O-benzoyl-2-O-{(1S)-phenyl-2-phenylsulfanyl-ethyl}-beta-D-galactopyranoside
CID 45273849
[(2E,4E)-1-(benzenesulfinyl)-11-methoxy-11-oxoundeca-2,4-dien-6-yl] benzoate
CID 134872861
[(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
[(3R,5S,6R)-4-benzoyloxy-6-ethylsulfanyl-2-methyl-5-tri(propan-2-yl)silyloxyoxan-3-yl] benzoate
CID 135032364
(E)-1-(phenylsulfonyl)dec-2-en-5-yl benzoate
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,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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is 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)C(OC(=O)c1ccccc1)C(CCC[C@H](C)O[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(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?
The InChIKey is HIZDGCJLLUJHCE-TVPXZNCESA-N. The full InChI is InChI=1S/C47H74O8SSi2/c1-36(34-40-35-39(53-47(9,10)54-40)29-21-15-16-24-33-51-57(11,12)45(3,4)5)43(52-44(48)38-27-19-17-20-28-38)42(56(49,50)41-30-22-18-23-31-41)32-25-26-37(2)55-58(13,14)46(6,7)8/h15-24,27-28,30-31,34,37,39-40,42-43H,25-26,29,32-33,35H2,1-14H3/b21-15-,24-16+,36-34+/t37-,39-,40-,42?,43?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 855.34 g/mol, XLogP of 12.02, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 134982148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).