[(1S,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-bicyclo[3.1.0]hex-2-enyl] trifluoromethanesulfonate

C24H27F3O4SSi — CID 87838763

IUPAC[(1S,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-bicyclo[3.1.0]hex-2-enyl] trifluoromethanesulfonate
SMILESCC(C)(C)[Si](OC[C@@H]1[C@H]2C=C(OS(=O)(=O)C(F)(F)F)C[C@H]21)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H27F3O4SSi/c1-23(2,3)33(18-10-6-4-7-11-18,19-12-8-5-9-13-19)30-16-22-20-14-17(15-21(20)22)31-32(28,29)24(25,26)27/h4-14,20-22H,15-16H2,1-3H3/t20-,21+,22+/m0/s1
InChIKeyLAXRFFLELYQWPX-BHDDXSALSA-N
MW496.62 g/mol
LogP4.58
Rot. Bonds7

About [(1S,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-bicyclo[3.1.0]hex-2-enyl] trifluoromethanesulfonate

[(1S,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-bicyclo[3.1.0]hex-2-enyl] trifluoromethanesulfonate (PubChem CID 87838763) has the molecular formula C24H27F3O4SSi and a molecular weight of 496.62 g/mol. Its IUPAC name is [(1S,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-bicyclo[3.1.0]hex-2-enyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(1S,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-bicyclo[3.1.0]hex-2-enyl] trifluoromethanesulfonate
PubChem CID87838763
Molecular FormulaC24H27F3O4SSi
Molecular Weight496.62 g/mol
Exact Mass496.14
IUPAC Name[(1S,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-bicyclo[3.1.0]hex-2-enyl] trifluoromethanesulfonate
SMILESCC(C)(C)[Si](OC[C@@H]1[C@H]2C=C(OS(=O)(=O)C(F)(F)F)C[C@H]21)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H27F3O4SSi/c1-23(2,3)33(18-10-6-4-7-11-18,19-12-8-5-9-13-19)30-16-22-20-14-17(15-21(20)22)31-32(28,29)24(25,26)27/h4-14,20-22H,15-16H2,1-3H3/t20-,21+,22+/m0/s1
InChIKeyLAXRFFLELYQWPX-BHDDXSALSA-N
XLogP4.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.62
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-bicyclo[3.1.0]hex-2-enyl] trifluoromethanesulfonate
CID 87838764
(3aS,4S,5S,6aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 10573641
[(2S,5S)-1,6-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(trifluoromethylsulfonyloxy)hexan-2-yl] trifluoromethanesulfonate
CID 23254753
(1S,2S,3R,5S,6R)-3,6-bis[[tert-butyl(diphenyl)silyl]oxymethyl]bicyclo[3.1.0]hexan-2-ol
CID 101191463
ethyl (1S,5S,6R)-3-(trifluoromethylsulfonyloxy)bicyclo[3.1.0]hex-2-ene-6-carboxylate
CID 86692389
(2R,3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluorooxolan-2-ol
CID 90339346
(3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluorooxolan-2-ol
CID 101223113
cis-(1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropane-1-carbaldehyde;cis-(1S,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropane-1-carbaldehyde
CID 162119958
(1S,2R,4S,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxabicyclo[3.1.0]hexan-2-ol
CID 101017191
[(2R,3S)-3-(benzenesulfonyl)oxiran-2-yl]methoxy-tert-butyl-diphenylsilane
CID 11762183
(1R,4R,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxabicyclo[3.1.0]hexan-2-ol
CID 10571070
(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutan-1-ol
CID 174251063

Frequently Asked Questions

What is the IUPAC name of [(1S,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-bicyclo[3.1.0]hex-2-enyl] trifluoromethanesulfonate?
The IUPAC name of [(1S,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-bicyclo[3.1.0]hex-2-enyl] trifluoromethanesulfonate (CID 87838763) is [(1S,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-bicyclo[3.1.0]hex-2-enyl] trifluoromethanesulfonate.
What is the SMILES notation for [(1S,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-bicyclo[3.1.0]hex-2-enyl] trifluoromethanesulfonate?
The canonical SMILES for [(1S,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-bicyclo[3.1.0]hex-2-enyl] trifluoromethanesulfonate is CC(C)(C)[Si](OC[C@@H]1[C@H]2C=C(OS(=O)(=O)C(F)(F)F)C[C@H]21)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(1S,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-bicyclo[3.1.0]hex-2-enyl] trifluoromethanesulfonate?
The InChIKey is LAXRFFLELYQWPX-BHDDXSALSA-N. The full InChI is InChI=1S/C24H27F3O4SSi/c1-23(2,3)33(18-10-6-4-7-11-18,19-12-8-5-9-13-19)30-16-22-20-14-17(15-21(20)22)31-32(28,29)24(25,26)27/h4-14,20-22H,15-16H2,1-3H3/t20-,21+,22+/m0/s1.
What are the key properties of [(1S,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-bicyclo[3.1.0]hex-2-enyl] trifluoromethanesulfonate?
[(1S,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-bicyclo[3.1.0]hex-2-enyl] trifluoromethanesulfonate has a molecular weight of 496.62 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-bicyclo[3.1.0]hex-2-enyl] trifluoromethanesulfonate is sourced from PubChem (CID 87838763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).