[(1S,3R,5R)-9-(benzenesulfonyl)-3-tricyclo[6.3.0.01,5]undec-8-enyl]oxy-tert-butyl-dimethylsilane

C23H34O3SSi — CID 139252771

IUPAC[(1S,3R,5R)-9-(benzenesulfonyl)-3-tricyclo[6.3.0.01,5]undec-8-enyl]oxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@H]2CCC3=C(S(=O)(=O)c4ccccc4)CC[C@@]32C1
InChIInChI=1S/C23H34O3SSi/c1-22(2,3)28(4,5)26-18-15-17-11-12-20-21(13-14-23(17,20)16-18)27(24,25)19-9-7-6-8-10-19/h6-10,17-18H,11-16H2,1-5H3/t17-,18-,23+/m1/s1
InChIKeyVAGOEQYBNDREJU-PNCHPQGNSA-N
MW418.68 g/mol
LogP6.09
Rot. Bonds4

About [(1S,3R,5R)-9-(benzenesulfonyl)-3-tricyclo[6.3.0.01,5]undec-8-enyl]oxy-tert-butyl-dimethylsilane

[(1S,3R,5R)-9-(benzenesulfonyl)-3-tricyclo[6.3.0.01,5]undec-8-enyl]oxy-tert-butyl-dimethylsilane (PubChem CID 139252771) has the molecular formula C23H34O3SSi and a molecular weight of 418.68 g/mol. Its IUPAC name is [(1S,3R,5R)-9-(benzenesulfonyl)-3-tricyclo[6.3.0.01,5]undec-8-enyl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1S,3R,5R)-9-(benzenesulfonyl)-3-tricyclo[6.3.0.01,5]undec-8-enyl]oxy-tert-butyl-dimethylsilane
PubChem CID139252771
Molecular FormulaC23H34O3SSi
Molecular Weight418.68 g/mol
Exact Mass418.20
IUPAC Name[(1S,3R,5R)-9-(benzenesulfonyl)-3-tricyclo[6.3.0.01,5]undec-8-enyl]oxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@H]2CCC3=C(S(=O)(=O)c4ccccc4)CC[C@@]32C1
InChIInChI=1S/C23H34O3SSi/c1-22(2,3)28(4,5)26-18-15-17-11-12-20-21(13-14-23(17,20)16-18)27(24,25)19-9-7-6-8-10-19/h6-10,17-18H,11-16H2,1-5H3/t17-,18-,23+/m1/s1
InChIKeyVAGOEQYBNDREJU-PNCHPQGNSA-N
XLogP6.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.68
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[9-(benzenesulfonyl)-3-tricyclo[6.3.0.01,5]undec-8-enyl]oxy-tert-butyl-dimethylsilane
CID 139252741
2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-ol
CID 4593530
(1R,4R,5S)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohept-2-en-1-ol
CID 11246486
(1R,4S,5S)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohept-2-en-1-ol
CID 11315459
[(1R,4S,7R)-2-(benzenesulfonyl)-8-oxabicyclo[5.1.0]oct-2-en-4-yl]oxy-tert-butyl-dimethylsilane
CID 11280457
(1S,2R,6S,7R)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-ol
CID 139117918
[(1R,2R,6S)-3-(benzenesulfonyl)-2,6-dimethylcyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane
CID 10981797
tert-butyl-[[5-[3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[3.1.0]hexanyl]-1,3-thiazol-2-yl]methoxy]-diphenylsilane
CID 58641712
[(1S)-3-(benzenesulfonyl)cyclohexa-2,5-dien-1-yl]oxy-tert-butyl-dimethylsilane
CID 101044433
(1R,6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohexa-2,4-dien-1-ol
CID 11014022
[(1S,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl] 4-methylbenzenesulfonate
CID 154451840
[2-[3-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)cyclohexyl]phenyl]methanol
CID 156775392

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,5R)-9-(benzenesulfonyl)-3-tricyclo[6.3.0.01,5]undec-8-enyl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(1S,3R,5R)-9-(benzenesulfonyl)-3-tricyclo[6.3.0.01,5]undec-8-enyl]oxy-tert-butyl-dimethylsilane (CID 139252771) is [(1S,3R,5R)-9-(benzenesulfonyl)-3-tricyclo[6.3.0.01,5]undec-8-enyl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1S,3R,5R)-9-(benzenesulfonyl)-3-tricyclo[6.3.0.01,5]undec-8-enyl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(1S,3R,5R)-9-(benzenesulfonyl)-3-tricyclo[6.3.0.01,5]undec-8-enyl]oxy-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)O[C@@H]1C[C@H]2CCC3=C(S(=O)(=O)c4ccccc4)CC[C@@]32C1.
What is the InChIKey of [(1S,3R,5R)-9-(benzenesulfonyl)-3-tricyclo[6.3.0.01,5]undec-8-enyl]oxy-tert-butyl-dimethylsilane?
The InChIKey is VAGOEQYBNDREJU-PNCHPQGNSA-N. The full InChI is InChI=1S/C23H34O3SSi/c1-22(2,3)28(4,5)26-18-15-17-11-12-20-21(13-14-23(17,20)16-18)27(24,25)19-9-7-6-8-10-19/h6-10,17-18H,11-16H2,1-5H3/t17-,18-,23+/m1/s1.
What are the key properties of [(1S,3R,5R)-9-(benzenesulfonyl)-3-tricyclo[6.3.0.01,5]undec-8-enyl]oxy-tert-butyl-dimethylsilane?
[(1S,3R,5R)-9-(benzenesulfonyl)-3-tricyclo[6.3.0.01,5]undec-8-enyl]oxy-tert-butyl-dimethylsilane has a molecular weight of 418.68 g/mol, XLogP of 6.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,5R)-9-(benzenesulfonyl)-3-tricyclo[6.3.0.01,5]undec-8-enyl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 139252771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).