[(3S,4R,5R,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dimethylcyclohexen-1-yl] trifluoromethanesulfonate

C23H45F3O5SSi2 — CID 101421819

IUPAC[(3S,4R,5R,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dimethylcyclohexen-1-yl] trifluoromethanesulfonate
SMILESCC1C=C(OS(=O)(=O)C(F)(F)F)[C@H](C)[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H45F3O5SSi2/c1-16-13-20(31-32(27,28)23(24,25)26)17(2)19(15-30-34(11,12)22(6,7)8)18(16)14-29-33(9,10)21(3,4)5/h13,16-19H,14-15H2,1-12H3/t16?,17-,18-,19+/m1/s1
InChIKeyIBMNPCWRRBOGHP-MSRNWOCLSA-N
MW546.84 g/mol
LogP7.30
Rot. Bonds8

About [(3S,4R,5R,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dimethylcyclohexen-1-yl] trifluoromethanesulfonate

[(3S,4R,5R,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dimethylcyclohexen-1-yl] trifluoromethanesulfonate (PubChem CID 101421819) has the molecular formula C23H45F3O5SSi2 and a molecular weight of 546.84 g/mol. Its IUPAC name is [(3S,4R,5R,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dimethylcyclohexen-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3S,4R,5R,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dimethylcyclohexen-1-yl] trifluoromethanesulfonate
PubChem CID101421819
Molecular FormulaC23H45F3O5SSi2
Molecular Weight546.84 g/mol
Exact Mass546.25
IUPAC Name[(3S,4R,5R,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dimethylcyclohexen-1-yl] trifluoromethanesulfonate
SMILESCC1C=C(OS(=O)(=O)C(F)(F)F)[C@H](C)[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H45F3O5SSi2/c1-16-13-20(31-32(27,28)23(24,25)26)17(2)19(15-30-34(11,12)22(6,7)8)18(16)14-29-33(9,10)21(3,4)5/h13,16-19H,14-15H2,1-12H3/t16?,17-,18-,19+/m1/s1
InChIKeyIBMNPCWRRBOGHP-MSRNWOCLSA-N
XLogP7.30
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.84
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

tert-butyl (6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 140795891
[(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
[(1S,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-bicyclo[3.1.0]hex-2-enyl] trifluoromethanesulfonate
CID 87838763
[(1R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-bicyclo[3.1.0]hex-2-enyl] trifluoromethanesulfonate
CID 87838764
[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methoxy-4-pyridinyl] trifluoromethanesulfonate
CID 140824920
[(1S,2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methylcyclopropyl]methanol
CID 11160591
trans-(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropan-1-amine
CID 15042667
tert-butyl-[[(1S,2R,3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methoxy]-dimethylsilane
CID 11176597
cis-(3S,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dimethylcyclopentan-1-ol
CID 59483083
[(2R)-3-(benzenesulfonyl)oxiran-2-yl]methoxy-tert-butyl-dimethylsilane
CID 10065485
[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4,5-dimethyl-2-nitrobenzoyl)-2,3-dihydropyrrol-4-yl] trifluoromethanesulfonate
CID 89403367
(3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-3,5-dimethyloxan-2-one
CID 11737786

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dimethylcyclohexen-1-yl] trifluoromethanesulfonate?
The IUPAC name of [(3S,4R,5R,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dimethylcyclohexen-1-yl] trifluoromethanesulfonate (CID 101421819) is [(3S,4R,5R,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dimethylcyclohexen-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(3S,4R,5R,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dimethylcyclohexen-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [(3S,4R,5R,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dimethylcyclohexen-1-yl] trifluoromethanesulfonate is CC1C=C(OS(=O)(=O)C(F)(F)F)[C@H](C)[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(3S,4R,5R,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dimethylcyclohexen-1-yl] trifluoromethanesulfonate?
The InChIKey is IBMNPCWRRBOGHP-MSRNWOCLSA-N. The full InChI is InChI=1S/C23H45F3O5SSi2/c1-16-13-20(31-32(27,28)23(24,25)26)17(2)19(15-30-34(11,12)22(6,7)8)18(16)14-29-33(9,10)21(3,4)5/h13,16-19H,14-15H2,1-12H3/t16?,17-,18-,19+/m1/s1.
What are the key properties of [(3S,4R,5R,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dimethylcyclohexen-1-yl] trifluoromethanesulfonate?
[(3S,4R,5R,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dimethylcyclohexen-1-yl] trifluoromethanesulfonate has a molecular weight of 546.84 g/mol, XLogP of 7.30, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dimethylcyclohexen-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 101421819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).