[(1S)-1-[(3aS,6S,6aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[tert-butyl(dimethyl)silyl]oxyethyl] trifluoromethanesulfonate

C23H43F3O9SSi2 — CID 57408327

IUPAC[(1S)-1-[(3aS,6S,6aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[tert-butyl(dimethyl)silyl]oxyethyl] trifluoromethanesulfonate
SMILESCC1(C)O[C@H]2[C@@H]([C@H](CO[Si](C)(C)C(C)(C)C)OS(=O)(=O)C(F)(F)F)OC(=O)[C@@]2(CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C23H43F3O9SSi2/c1-19(2,3)37(9,10)30-13-15(34-36(28,29)23(24,25)26)16-17-22(18(27)32-16,35-21(7,8)33-17)14-31-38(11,12)20(4,5)6/h15-17H,13-14H2,1-12H3/t15-,16+,17-,22-/m0/s1
InChIKeyRTOANCQLIFHKSX-GEYWLOKFSA-N
MW608.82 g/mol
LogP5.08
Rot. Bonds9

About [(1S)-1-[(3aS,6S,6aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[tert-butyl(dimethyl)silyl]oxyethyl] trifluoromethanesulfonate

[(1S)-1-[(3aS,6S,6aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[tert-butyl(dimethyl)silyl]oxyethyl] trifluoromethanesulfonate (PubChem CID 57408327) has the molecular formula C23H43F3O9SSi2 and a molecular weight of 608.82 g/mol. Its IUPAC name is [(1S)-1-[(3aS,6S,6aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[tert-butyl(dimethyl)silyl]oxyethyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(1S)-1-[(3aS,6S,6aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[tert-butyl(dimethyl)silyl]oxyethyl] trifluoromethanesulfonate
PubChem CID57408327
Molecular FormulaC23H43F3O9SSi2
Molecular Weight608.82 g/mol
Exact Mass608.21
IUPAC Name[(1S)-1-[(3aS,6S,6aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[tert-butyl(dimethyl)silyl]oxyethyl] trifluoromethanesulfonate
SMILESCC1(C)O[C@H]2[C@@H]([C@H](CO[Si](C)(C)C(C)(C)C)OS(=O)(=O)C(F)(F)F)OC(=O)[C@@]2(CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C23H43F3O9SSi2/c1-19(2,3)37(9,10)30-13-15(34-36(28,29)23(24,25)26)16-17-22(18(27)32-16,35-21(7,8)33-17)14-31-38(11,12)20(4,5)6/h15-17H,13-14H2,1-12H3/t15-,16+,17-,22-/m0/s1
InChIKeyRTOANCQLIFHKSX-GEYWLOKFSA-N
XLogP5.08
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.82
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

Analyze [(1S)-1-[(3aS,6S,6aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[tert-butyl(dimethyl)silyl]oxyethyl] trifluoromethanesulfonate with MolForge

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Related Compounds

[(1S)-1-[(3aS,6S,6aS)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2-[tert-butyl(dimethyl)silyl]oxyethyl] methanesulfonate
CID 87624677
methyl (2R,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(trifluoromethylsulfonyloxy)oxolane-2-carboxylate
CID 10815504
[(1R)-1-[(4S,5S)-5-[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethyl] trifluoromethanesulfonate
CID 10973776
[(1R)-1-[(4S,5R)-5-[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethyl] trifluoromethanesulfonate
CID 102330682
[(1R)-1-[(4S,5R)-5-[(2R,3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxooxolan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethyl] trifluoromethanesulfonate
CID 102330683
[(1R)-1-[(3aS,6S,6aS)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2-[tert-butyl(dimethyl)silyl]oxyethyl] methanesulfonate
CID 57782395
[2-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl)ethyl] methanesulfonate
CID 76603974
[1-[(6S,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2-[tert-butyl(dimethyl)silyl]oxyethyl] methanesulfonate
CID 140798760

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(3aS,6S,6aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[tert-butyl(dimethyl)silyl]oxyethyl] trifluoromethanesulfonate?
The IUPAC name of [(1S)-1-[(3aS,6S,6aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[tert-butyl(dimethyl)silyl]oxyethyl] trifluoromethanesulfonate (CID 57408327) is [(1S)-1-[(3aS,6S,6aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[tert-butyl(dimethyl)silyl]oxyethyl] trifluoromethanesulfonate.
What is the SMILES notation for [(1S)-1-[(3aS,6S,6aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[tert-butyl(dimethyl)silyl]oxyethyl] trifluoromethanesulfonate?
The canonical SMILES for [(1S)-1-[(3aS,6S,6aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[tert-butyl(dimethyl)silyl]oxyethyl] trifluoromethanesulfonate is CC1(C)O[C@H]2[C@@H]([C@H](CO[Si](C)(C)C(C)(C)C)OS(=O)(=O)C(F)(F)F)OC(=O)[C@@]2(CO[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of [(1S)-1-[(3aS,6S,6aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[tert-butyl(dimethyl)silyl]oxyethyl] trifluoromethanesulfonate?
The InChIKey is RTOANCQLIFHKSX-GEYWLOKFSA-N. The full InChI is InChI=1S/C23H43F3O9SSi2/c1-19(2,3)37(9,10)30-13-15(34-36(28,29)23(24,25)26)16-17-22(18(27)32-16,35-21(7,8)33-17)14-31-38(11,12)20(4,5)6/h15-17H,13-14H2,1-12H3/t15-,16+,17-,22-/m0/s1.
What are the key properties of [(1S)-1-[(3aS,6S,6aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[tert-butyl(dimethyl)silyl]oxyethyl] trifluoromethanesulfonate?
[(1S)-1-[(3aS,6S,6aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[tert-butyl(dimethyl)silyl]oxyethyl] trifluoromethanesulfonate has a molecular weight of 608.82 g/mol, XLogP of 5.08, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(3aS,6S,6aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[tert-butyl(dimethyl)silyl]oxyethyl] trifluoromethanesulfonate is sourced from PubChem (CID 57408327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).