[(1R,2S,6R)-6-(benzenesulfonyl)-7-oxabicyclo[4.1.0]hept-4-en-2-yl]oxy-tert-butyl-dimethylsilane

C18H26O4SSi — CID 10937445

IUPAC[(1R,2S,6R)-6-(benzenesulfonyl)-7-oxabicyclo[4.1.0]hept-4-en-2-yl]oxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC=C[C@]2(S(=O)(=O)c3ccccc3)O[C@H]12
InChIInChI=1S/C18H26O4SSi/c1-17(2,3)24(4,5)22-15-12-9-13-18(16(15)21-18)23(19,20)14-10-7-6-8-11-14/h6-11,13,15-16H,12H2,1-5H3/t15-,16+,18+/m0/s1
InChIKeyFEMPTQOHEMQHGG-LZLYRXPVSA-N
MW366.56 g/mol
LogP3.91
Rot. Bonds4

About [(1R,2S,6R)-6-(benzenesulfonyl)-7-oxabicyclo[4.1.0]hept-4-en-2-yl]oxy-tert-butyl-dimethylsilane

[(1R,2S,6R)-6-(benzenesulfonyl)-7-oxabicyclo[4.1.0]hept-4-en-2-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 10937445) has the molecular formula C18H26O4SSi and a molecular weight of 366.56 g/mol. Its IUPAC name is [(1R,2S,6R)-6-(benzenesulfonyl)-7-oxabicyclo[4.1.0]hept-4-en-2-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1R,2S,6R)-6-(benzenesulfonyl)-7-oxabicyclo[4.1.0]hept-4-en-2-yl]oxy-tert-butyl-dimethylsilane
PubChem CID10937445
Molecular FormulaC18H26O4SSi
Molecular Weight366.56 g/mol
Exact Mass366.13
IUPAC Name[(1R,2S,6R)-6-(benzenesulfonyl)-7-oxabicyclo[4.1.0]hept-4-en-2-yl]oxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC=C[C@]2(S(=O)(=O)c3ccccc3)O[C@H]12
InChIInChI=1S/C18H26O4SSi/c1-17(2,3)24(4,5)22-15-12-9-13-18(16(15)21-18)23(19,20)14-10-7-6-8-11-14/h6-11,13,15-16H,12H2,1-5H3/t15-,16+,18+/m0/s1
InChIKeyFEMPTQOHEMQHGG-LZLYRXPVSA-N
XLogP3.91
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.56
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R)-3-(benzenesulfonyl)oxiran-2-yl]methoxy-tert-butyl-dimethylsilane
CID 10914452
[(1S,2S,3R,7S)-6-(benzenesulfonyl)-2-methyl-8-oxabicyclo[5.1.0]oct-5-en-3-yl]oxy-tert-butyl-dimethylsilane
CID 11589291
[(2R,3R)-2-(benzenesulfonyl)-3-(phenylmethoxymethyl)oxiran-2-yl]-trimethylsilane
CID 14385187
[(3R,4R)-6-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydro-2H-pyran-4-yl]oxy-tert-butyl-dimethylsilane
CID 21607909
[(1R)-3-(benzenesulfonyl)cyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane
CID 101872588
2-[(2S,6R)-2-[(2R)-3-(benzenesulfonyl)-2-methylpropyl]-3,6-dihydro-2H-pyran-6-yl]ethoxy-tert-butyl-dimethylsilane
CID 102127109
[(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,5R,6R)-2-[(Z)-2-(benzenesulfonyl)-2-[dimethyl(phenyl)silyl]ethenyl]-3,7-dioxabicyclo[4.1.0]heptan-5-ol
CID 102257447
[(2S,3S)-3-(benzenesulfonyl)oxiran-2-yl]methoxy-tert-butyl-dimethylsilane
CID 134878363
TBDMS(-3)[TBDMS(-4)][TBDMS(-6)]2-deoxy-D-araHex(a)-Bes
CID 134878493
TBDMS(-3)[Et(-4)][TBDMS(-6)]2-deoxy-D-araHex(b)-Bes
CID 134882863
TBDMS(-3)[TBDMS(-4)][TBDMS(-6)]2-deoxy-D-araHex-Bes
CID 134882885

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6R)-6-(benzenesulfonyl)-7-oxabicyclo[4.1.0]hept-4-en-2-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(1R,2S,6R)-6-(benzenesulfonyl)-7-oxabicyclo[4.1.0]hept-4-en-2-yl]oxy-tert-butyl-dimethylsilane (CID 10937445) is [(1R,2S,6R)-6-(benzenesulfonyl)-7-oxabicyclo[4.1.0]hept-4-en-2-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1R,2S,6R)-6-(benzenesulfonyl)-7-oxabicyclo[4.1.0]hept-4-en-2-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(1R,2S,6R)-6-(benzenesulfonyl)-7-oxabicyclo[4.1.0]hept-4-en-2-yl]oxy-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)O[C@H]1CC=C[C@]2(S(=O)(=O)c3ccccc3)O[C@H]12.
What is the InChIKey of [(1R,2S,6R)-6-(benzenesulfonyl)-7-oxabicyclo[4.1.0]hept-4-en-2-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is FEMPTQOHEMQHGG-LZLYRXPVSA-N. The full InChI is InChI=1S/C18H26O4SSi/c1-17(2,3)24(4,5)22-15-12-9-13-18(16(15)21-18)23(19,20)14-10-7-6-8-11-14/h6-11,13,15-16H,12H2,1-5H3/t15-,16+,18+/m0/s1.
What are the key properties of [(1R,2S,6R)-6-(benzenesulfonyl)-7-oxabicyclo[4.1.0]hept-4-en-2-yl]oxy-tert-butyl-dimethylsilane?
[(1R,2S,6R)-6-(benzenesulfonyl)-7-oxabicyclo[4.1.0]hept-4-en-2-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 366.56 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6R)-6-(benzenesulfonyl)-7-oxabicyclo[4.1.0]hept-4-en-2-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 10937445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).