[(1S,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7-oxabicyclo[4.1.0]hept-2-en-2-yl] trifluoromethanesulfonate

C13H21F3O6SSi — CID 11728864

IUPAC[(1S,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7-oxabicyclo[4.1.0]hept-2-en-2-yl] trifluoromethanesulfonate
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C=C(OS(=O)(=O)C(F)(F)F)[C@H]2O[C@H]2[C@@H]1O
InChIInChI=1S/C13H21F3O6SSi/c1-12(2,3)24(4,5)22-7-6-8(10-11(20-10)9(7)17)21-23(18,19)13(14,15)16/h6-7,9-11,17H,1-5H3/t7-,9+,10+,11-/m0/s1
InChIKeyGFJKODZWRBPARS-IANFPDNMSA-N
MW390.45 g/mol
LogP2.27
Rot. Bonds4

About [(1S,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7-oxabicyclo[4.1.0]hept-2-en-2-yl] trifluoromethanesulfonate

[(1S,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7-oxabicyclo[4.1.0]hept-2-en-2-yl] trifluoromethanesulfonate (PubChem CID 11728864) has the molecular formula C13H21F3O6SSi and a molecular weight of 390.45 g/mol. Its IUPAC name is [(1S,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7-oxabicyclo[4.1.0]hept-2-en-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(1S,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7-oxabicyclo[4.1.0]hept-2-en-2-yl] trifluoromethanesulfonate
PubChem CID11728864
Molecular FormulaC13H21F3O6SSi
Molecular Weight390.45 g/mol
Exact Mass390.08
IUPAC Name[(1S,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7-oxabicyclo[4.1.0]hept-2-en-2-yl] trifluoromethanesulfonate
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C=C(OS(=O)(=O)C(F)(F)F)[C@H]2O[C@H]2[C@@H]1O
InChIInChI=1S/C13H21F3O6SSi/c1-12(2,3)24(4,5)22-7-6-8(10-11(20-10)9(7)17)21-23(18,19)13(14,15)16/h6-7,9-11,17H,1-5H3/t7-,9+,10+,11-/m0/s1
InChIKeyGFJKODZWRBPARS-IANFPDNMSA-N
XLogP2.27
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [(1S,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7-oxabicyclo[4.1.0]hept-2-en-2-yl] trifluoromethanesulfonate with MolForge

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Related Compounds

[(3S,4R,5R,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dimethylcyclohexen-1-yl] trifluoromethanesulfonate
CID 101421819
(1R,5R,6S)-3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 10543628
(1S,2S,5S,6S)-3-bromo-2,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]cyclohex-3-en-1-ol
CID 11060812
(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 102093197
(1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 10590638
[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-8-cyano-6-fluoro-3,4-dihydronaphthalen-1-yl] trifluoromethanesulfonate
CID 158606709
(1R,6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohexa-2,4-dien-1-ol
CID 11014022
(1R,2S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-ol
CID 101334341
2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-ol
CID 4593530
(1R,4S,5R,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-one
CID 101368826
(3aS,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylic acid
CID 58864889
(1S,2R,5S,6S)-6-bromo-5-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxycyclohex-3-en-1-ol
CID 10787877

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7-oxabicyclo[4.1.0]hept-2-en-2-yl] trifluoromethanesulfonate?
The IUPAC name of [(1S,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7-oxabicyclo[4.1.0]hept-2-en-2-yl] trifluoromethanesulfonate (CID 11728864) is [(1S,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7-oxabicyclo[4.1.0]hept-2-en-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(1S,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7-oxabicyclo[4.1.0]hept-2-en-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [(1S,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7-oxabicyclo[4.1.0]hept-2-en-2-yl] trifluoromethanesulfonate is CC(C)(C)[Si](C)(C)O[C@H]1C=C(OS(=O)(=O)C(F)(F)F)[C@H]2O[C@H]2[C@@H]1O.
What is the InChIKey of [(1S,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7-oxabicyclo[4.1.0]hept-2-en-2-yl] trifluoromethanesulfonate?
The InChIKey is GFJKODZWRBPARS-IANFPDNMSA-N. The full InChI is InChI=1S/C13H21F3O6SSi/c1-12(2,3)24(4,5)22-7-6-8(10-11(20-10)9(7)17)21-23(18,19)13(14,15)16/h6-7,9-11,17H,1-5H3/t7-,9+,10+,11-/m0/s1.
What are the key properties of [(1S,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7-oxabicyclo[4.1.0]hept-2-en-2-yl] trifluoromethanesulfonate?
[(1S,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7-oxabicyclo[4.1.0]hept-2-en-2-yl] trifluoromethanesulfonate has a molecular weight of 390.45 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7-oxabicyclo[4.1.0]hept-2-en-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 11728864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).