[(1S,2S,6S,7S)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-yl] acetate

C23H36O5SSi — CID 139117922

IUPAC[(1S,2S,6S,7S)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)CC=C(S(=O)(=O)c2ccccc2)[C@H]1C
InChIInChI=1S/C23H36O5SSi/c1-16-20(28-30(7,8)23(4,5)6)14-15-21(17(2)22(16)27-18(3)24)29(25,26)19-12-10-9-11-13-19/h9-13,15-17,20,22H,14H2,1-8H3/t16-,17-,20+,22+/m1/s1
InChIKeyOKQDESBWJCRWMH-ODHOGUPTSA-N
MW452.69 g/mol
LogP5.34
Rot. Bonds5

About [(1S,2S,6S,7S)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-yl] acetate

[(1S,2S,6S,7S)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-yl] acetate (PubChem CID 139117922) has the molecular formula C23H36O5SSi and a molecular weight of 452.69 g/mol. Its IUPAC name is [(1S,2S,6S,7S)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,6S,7S)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-yl] acetate
PubChem CID139117922
Molecular FormulaC23H36O5SSi
Molecular Weight452.69 g/mol
Exact Mass452.21
IUPAC Name[(1S,2S,6S,7S)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)CC=C(S(=O)(=O)c2ccccc2)[C@H]1C
InChIInChI=1S/C23H36O5SSi/c1-16-20(28-30(7,8)23(4,5)6)14-15-21(17(2)22(16)27-18(3)24)29(25,26)19-12-10-9-11-13-19/h9-13,15-17,20,22H,14H2,1-8H3/t16-,17-,20+,22+/m1/s1
InChIKeyOKQDESBWJCRWMH-ODHOGUPTSA-N
XLogP5.34
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.69
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2R,5R)-3-(benzenesulfonyl)-5-methoxy-2-methylcyclohept-3-en-1-yl]oxy-tert-butyl-dimethylsilane
CID 90873445
[(2S,3S,6S)-1-(benzenesulfonyl)-2,6-dimethyloct-7-en-3-yl]oxy-tert-butyl-dimethylsilane
CID 11004146
(1S,2S,6R,7S)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-ol
CID 11567749
[(1S,2S,3R,7S)-6-(benzenesulfonyl)-2-methyl-8-oxabicyclo[5.1.0]oct-5-en-3-yl]oxy-tert-butyl-dimethylsilane
CID 11589291
[3-(Benzenesulfonyl)-2-methyldodecan-4-yl] acetate
CID 13265392
[(1S,2R,3R,7S)-6-(benzenesulfonyl)-2-methyl-8-oxabicyclo[5.1.0]oct-5-en-3-yl]oxy-tert-butyl-dimethylsilane
CID 102254191
(1S,2S,6R,7R)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-ol
CID 102254194
[(1S,2S,6R,7S)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-yl]oxy-tert-butyl-dimethylsilane
CID 102254196
(1R,2S,6R,7R)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-ol
CID 102323731
[(1S,2R,6R,7R)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-yl]oxy-tert-butyl-dimethylsilane
CID 139039373
[(1R,2R,6S,7S)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-yl]oxy-tert-butyl-dimethylsilane
CID 139039374
[(1S,2S,3R,6R)-5-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylcyclohept-4-en-1-yl]oxy-tert-butyl-dimethylsilane
CID 139115545

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,6S,7S)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-yl] acetate?
The IUPAC name of [(1S,2S,6S,7S)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-yl] acetate (CID 139117922) is [(1S,2S,6S,7S)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-yl] acetate.
What is the SMILES notation for [(1S,2S,6S,7S)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-yl] acetate?
The canonical SMILES for [(1S,2S,6S,7S)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-yl] acetate is CC(=O)O[C@H]1[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)CC=C(S(=O)(=O)c2ccccc2)[C@H]1C.
What is the InChIKey of [(1S,2S,6S,7S)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-yl] acetate?
The InChIKey is OKQDESBWJCRWMH-ODHOGUPTSA-N. The full InChI is InChI=1S/C23H36O5SSi/c1-16-20(28-30(7,8)23(4,5)6)14-15-21(17(2)22(16)27-18(3)24)29(25,26)19-12-10-9-11-13-19/h9-13,15-17,20,22H,14H2,1-8H3/t16-,17-,20+,22+/m1/s1.
What are the key properties of [(1S,2S,6S,7S)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-yl] acetate?
[(1S,2S,6S,7S)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-yl] acetate has a molecular weight of 452.69 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,6S,7S)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-yl] acetate is sourced from PubChem (CID 139117922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).