[(1S,2S,3R,4S,7S)-6-(benzenesulfonyl)-2,4-dimethyl-8-oxabicyclo[5.1.0]oct-5-en-3-yl]oxy-tert-butyl-dimethylsilane

C21H32O4SSi — CID 12061295

IUPAC[(1S,2S,3R,4S,7S)-6-(benzenesulfonyl)-2,4-dimethyl-8-oxabicyclo[5.1.0]oct-5-en-3-yl]oxy-tert-butyl-dimethylsilane
SMILESC[C@H]1[C@@H]2O[C@@H]2C(S(=O)(=O)c2ccccc2)=C[C@H](C)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H32O4SSi/c1-14-13-17(26(22,23)16-11-9-8-10-12-16)20-19(24-20)15(2)18(14)25-27(6,7)21(3,4)5/h8-15,18-20H,1-7H3/t14-,15+,18+,19-,20+/m0/s1
InChIKeyAITLARXVPVNIJX-WTNXQADQSA-N
MW408.64 g/mol
LogP4.79
Rot. Bonds4

About [(1S,2S,3R,4S,7S)-6-(benzenesulfonyl)-2,4-dimethyl-8-oxabicyclo[5.1.0]oct-5-en-3-yl]oxy-tert-butyl-dimethylsilane

[(1S,2S,3R,4S,7S)-6-(benzenesulfonyl)-2,4-dimethyl-8-oxabicyclo[5.1.0]oct-5-en-3-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 12061295) has the molecular formula C21H32O4SSi and a molecular weight of 408.64 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7S)-6-(benzenesulfonyl)-2,4-dimethyl-8-oxabicyclo[5.1.0]oct-5-en-3-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1S,2S,3R,4S,7S)-6-(benzenesulfonyl)-2,4-dimethyl-8-oxabicyclo[5.1.0]oct-5-en-3-yl]oxy-tert-butyl-dimethylsilane
PubChem CID12061295
Molecular FormulaC21H32O4SSi
Molecular Weight408.64 g/mol
Exact Mass408.18
IUPAC Name[(1S,2S,3R,4S,7S)-6-(benzenesulfonyl)-2,4-dimethyl-8-oxabicyclo[5.1.0]oct-5-en-3-yl]oxy-tert-butyl-dimethylsilane
SMILESC[C@H]1[C@@H]2O[C@@H]2C(S(=O)(=O)c2ccccc2)=C[C@H](C)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H32O4SSi/c1-14-13-17(26(22,23)16-11-9-8-10-12-16)20-19(24-20)15(2)18(14)25-27(6,7)21(3,4)5/h8-15,18-20H,1-7H3/t14-,15+,18+,19-,20+/m0/s1
InChIKeyAITLARXVPVNIJX-WTNXQADQSA-N
XLogP4.79
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.64
LogP ≤ 54.79
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,5R)-3-(benzenesulfonyl)-5-methoxy-2-methylcyclohept-3-en-1-yl]oxy-tert-butyl-dimethylsilane
CID 90873445
(1R,4R,5S)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohept-2-en-1-ol
CID 11246486
[(Z)-1-(benzenesulfonyl)-2-[(2R,3S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxan-2-yl]ethenyl]-triethylsilane
CID 11092607
(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
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,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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,7S)-6-(benzenesulfonyl)-2,4-dimethyl-8-oxabicyclo[5.1.0]oct-5-en-3-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(1S,2S,3R,4S,7S)-6-(benzenesulfonyl)-2,4-dimethyl-8-oxabicyclo[5.1.0]oct-5-en-3-yl]oxy-tert-butyl-dimethylsilane (CID 12061295) is [(1S,2S,3R,4S,7S)-6-(benzenesulfonyl)-2,4-dimethyl-8-oxabicyclo[5.1.0]oct-5-en-3-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1S,2S,3R,4S,7S)-6-(benzenesulfonyl)-2,4-dimethyl-8-oxabicyclo[5.1.0]oct-5-en-3-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(1S,2S,3R,4S,7S)-6-(benzenesulfonyl)-2,4-dimethyl-8-oxabicyclo[5.1.0]oct-5-en-3-yl]oxy-tert-butyl-dimethylsilane is C[C@H]1[C@@H]2O[C@@H]2C(S(=O)(=O)c2ccccc2)=C[C@H](C)[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(1S,2S,3R,4S,7S)-6-(benzenesulfonyl)-2,4-dimethyl-8-oxabicyclo[5.1.0]oct-5-en-3-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is AITLARXVPVNIJX-WTNXQADQSA-N. The full InChI is InChI=1S/C21H32O4SSi/c1-14-13-17(26(22,23)16-11-9-8-10-12-16)20-19(24-20)15(2)18(14)25-27(6,7)21(3,4)5/h8-15,18-20H,1-7H3/t14-,15+,18+,19-,20+/m0/s1.
What are the key properties of [(1S,2S,3R,4S,7S)-6-(benzenesulfonyl)-2,4-dimethyl-8-oxabicyclo[5.1.0]oct-5-en-3-yl]oxy-tert-butyl-dimethylsilane?
[(1S,2S,3R,4S,7S)-6-(benzenesulfonyl)-2,4-dimethyl-8-oxabicyclo[5.1.0]oct-5-en-3-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 408.64 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4S,7S)-6-(benzenesulfonyl)-2,4-dimethyl-8-oxabicyclo[5.1.0]oct-5-en-3-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 12061295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).