[(1S,2S,3S,7S)-6-(benzenesulfonyl)-2-methyl-8-oxabicyclo[5.1.0]oct-5-en-3-yl]oxy-triethylsilane

C20H30O4SSi — CID 158910090

IUPAC[(1S,2S,3S,7S)-6-(benzenesulfonyl)-2-methyl-8-oxabicyclo[5.1.0]oct-5-en-3-yl]oxy-triethylsilane
SMILESCC[Si](CC)(CC)O[C@H]1CC=C(S(=O)(=O)c2ccccc2)[C@H]2O[C@H]2[C@@H]1C
InChIInChI=1S/C20H30O4SSi/c1-5-26(6-2,7-3)24-17-13-14-18(20-19(23-20)15(17)4)25(21,22)16-11-9-8-10-12-16/h8-12,14-15,17,19-20H,5-7,13H2,1-4H3/t15-,17+,19+,20-/m1/s1
InChIKeyNHMGERGPXNHRTF-DJABAAGCSA-N
MW394.61 g/mol
LogP4.54
Rot. Bonds7

About [(1S,2S,3S,7S)-6-(benzenesulfonyl)-2-methyl-8-oxabicyclo[5.1.0]oct-5-en-3-yl]oxy-triethylsilane

[(1S,2S,3S,7S)-6-(benzenesulfonyl)-2-methyl-8-oxabicyclo[5.1.0]oct-5-en-3-yl]oxy-triethylsilane (PubChem CID 158910090) has the molecular formula C20H30O4SSi and a molecular weight of 394.61 g/mol. Its IUPAC name is [(1S,2S,3S,7S)-6-(benzenesulfonyl)-2-methyl-8-oxabicyclo[5.1.0]oct-5-en-3-yl]oxy-triethylsilane.

Molecular Properties

Compound Name[(1S,2S,3S,7S)-6-(benzenesulfonyl)-2-methyl-8-oxabicyclo[5.1.0]oct-5-en-3-yl]oxy-triethylsilane
PubChem CID158910090
Molecular FormulaC20H30O4SSi
Molecular Weight394.61 g/mol
Exact Mass394.16
IUPAC Name[(1S,2S,3S,7S)-6-(benzenesulfonyl)-2-methyl-8-oxabicyclo[5.1.0]oct-5-en-3-yl]oxy-triethylsilane
SMILESCC[Si](CC)(CC)O[C@H]1CC=C(S(=O)(=O)c2ccccc2)[C@H]2O[C@H]2[C@@H]1C
InChIInChI=1S/C20H30O4SSi/c1-5-26(6-2,7-3)24-17-13-14-18(20-19(23-20)15(17)4)25(21,22)16-11-9-8-10-12-16/h8-12,14-15,17,19-20H,5-7,13H2,1-4H3/t15-,17+,19+,20-/m1/s1
InChIKeyNHMGERGPXNHRTF-DJABAAGCSA-N
XLogP4.54
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.61
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,6S,7R)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-ol
CID 139117918
(1R,2R,6S,7S)-2,7-dimethyl-3-phenyl-6-triethylsilyloxycyclohept-3-en-1-ol
CID 162464129
[(1R,2R,6S)-3-(benzenesulfonyl)-2,6-dimethylcyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane
CID 10981797
(2S,6R)-2-methyl-5-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyran
CID 134941880
[(1R,2R)-5-(benzenesulfonyl)-2-methylcyclohepta-3,5-dien-1-yl]oxy-tert-butyl-dimethylsilane
CID 102254190
(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,3aR,4S,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane
CID 58696807
(2S,3R,4S)-N,N,2-trimethyl-6-phenylsulfanyl-4-triethylsilyloxyoxan-3-amine
CID 101101693
[(1R,4S,7R)-2-(benzenesulfonyl)-8-oxabicyclo[5.1.0]oct-2-en-4-yl]oxy-tert-butyl-dimethylsilane
CID 11280457
1-(benzenesulfonyl)-4-ethylbenzene
CID 578693
2-[4-(benzenesulfonyl)phenyl]-3-methyloxirane
CID 22677241

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,7S)-6-(benzenesulfonyl)-2-methyl-8-oxabicyclo[5.1.0]oct-5-en-3-yl]oxy-triethylsilane?
The IUPAC name of [(1S,2S,3S,7S)-6-(benzenesulfonyl)-2-methyl-8-oxabicyclo[5.1.0]oct-5-en-3-yl]oxy-triethylsilane (CID 158910090) is [(1S,2S,3S,7S)-6-(benzenesulfonyl)-2-methyl-8-oxabicyclo[5.1.0]oct-5-en-3-yl]oxy-triethylsilane.
What is the SMILES notation for [(1S,2S,3S,7S)-6-(benzenesulfonyl)-2-methyl-8-oxabicyclo[5.1.0]oct-5-en-3-yl]oxy-triethylsilane?
The canonical SMILES for [(1S,2S,3S,7S)-6-(benzenesulfonyl)-2-methyl-8-oxabicyclo[5.1.0]oct-5-en-3-yl]oxy-triethylsilane is CC[Si](CC)(CC)O[C@H]1CC=C(S(=O)(=O)c2ccccc2)[C@H]2O[C@H]2[C@@H]1C.
What is the InChIKey of [(1S,2S,3S,7S)-6-(benzenesulfonyl)-2-methyl-8-oxabicyclo[5.1.0]oct-5-en-3-yl]oxy-triethylsilane?
The InChIKey is NHMGERGPXNHRTF-DJABAAGCSA-N. The full InChI is InChI=1S/C20H30O4SSi/c1-5-26(6-2,7-3)24-17-13-14-18(20-19(23-20)15(17)4)25(21,22)16-11-9-8-10-12-16/h8-12,14-15,17,19-20H,5-7,13H2,1-4H3/t15-,17+,19+,20-/m1/s1.
What are the key properties of [(1S,2S,3S,7S)-6-(benzenesulfonyl)-2-methyl-8-oxabicyclo[5.1.0]oct-5-en-3-yl]oxy-triethylsilane?
[(1S,2S,3S,7S)-6-(benzenesulfonyl)-2-methyl-8-oxabicyclo[5.1.0]oct-5-en-3-yl]oxy-triethylsilane has a molecular weight of 394.61 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,7S)-6-(benzenesulfonyl)-2-methyl-8-oxabicyclo[5.1.0]oct-5-en-3-yl]oxy-triethylsilane is sourced from PubChem (CID 158910090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).