[(1R)-1-[(2S,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxooxolan-2-yl]-2-[tert-butyl(dimethyl)silyl]oxyethyl] trifluoromethanesulfonate

C25H51F3O8SSi3 — CID 11017736

IUPAC[(1R)-1-[(2S,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxooxolan-2-yl]-2-[tert-butyl(dimethyl)silyl]oxyethyl] trifluoromethanesulfonate
SMILESCC(C)(C)[Si](C)(C)OC[C@@H](OS(=O)(=O)C(F)(F)F)[C@H]1OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H51F3O8SSi3/c1-22(2,3)38(10,11)32-16-17(34-37(30,31)25(26,27)28)18-19(35-39(12,13)23(4,5)6)20(21(29)33-18)36-40(14,15)24(7,8)9/h17-20H,16H2,1-15H3/t17-,18-,19+,20-/m1/s1
InChIKeyMODAJPVBFHLHBN-YSTOQKLRSA-N
MW652.99 g/mol
LogP6.95
Rot. Bonds10

About [(1R)-1-[(2S,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxooxolan-2-yl]-2-[tert-butyl(dimethyl)silyl]oxyethyl] trifluoromethanesulfonate

[(1R)-1-[(2S,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxooxolan-2-yl]-2-[tert-butyl(dimethyl)silyl]oxyethyl] trifluoromethanesulfonate (PubChem CID 11017736) has the molecular formula C25H51F3O8SSi3 and a molecular weight of 652.99 g/mol. Its IUPAC name is [(1R)-1-[(2S,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxooxolan-2-yl]-2-[tert-butyl(dimethyl)silyl]oxyethyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(1R)-1-[(2S,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxooxolan-2-yl]-2-[tert-butyl(dimethyl)silyl]oxyethyl] trifluoromethanesulfonate
PubChem CID11017736
Molecular FormulaC25H51F3O8SSi3
Molecular Weight652.99 g/mol
Exact Mass652.26
IUPAC Name[(1R)-1-[(2S,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxooxolan-2-yl]-2-[tert-butyl(dimethyl)silyl]oxyethyl] trifluoromethanesulfonate
SMILESCC(C)(C)[Si](C)(C)OC[C@@H](OS(=O)(=O)C(F)(F)F)[C@H]1OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H51F3O8SSi3/c1-22(2,3)38(10,11)32-16-17(34-37(30,31)25(26,27)28)18-19(35-39(12,13)23(4,5)6)20(21(29)33-18)36-40(14,15)24(7,8)9/h17-20H,16H2,1-15H3/t17-,18-,19+,20-/m1/s1
InChIKeyMODAJPVBFHLHBN-YSTOQKLRSA-N
XLogP6.95
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.99
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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
[(3aR,4R,7S,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] trifluoromethanesulfonate
CID 11113349
[(2R,13R)-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R)-5-oxooxolan-2-yl]tridecyl] trifluoromethanesulfonate
CID 11239329
[(6aR,9S,9aS)-8-oxo-2,2,4,4-tetra(propan-2-yl)-6,6a,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] trifluoromethanesulfonate
CID 11763087
methyl (2R,3R,4S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(trifluoromethylsulfonyloxy)oxetane-2-carboxylate
CID 15546092
(3S,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-fluoroethyl]oxolan-2-one
CID 25228159
[(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
[(2R,3R,4S,5R)-6-oxo-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl methanesulfonate
CID 88577632
[(2R,3R,4R,5R)-6-oxo-4,5-bis(trimethylsilyloxy)-2-(trimethylsilyloxymethyl)oxan-3-yl] methanesulfonate
CID 173699337
[(3R,5R)-6-oxo-4,5-bis(trimethylsilyloxy)-2-(trimethylsilyloxymethyl)oxan-3-yl] methanesulfonate
CID 173733553

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(2S,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxooxolan-2-yl]-2-[tert-butyl(dimethyl)silyl]oxyethyl] trifluoromethanesulfonate?
The IUPAC name of [(1R)-1-[(2S,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxooxolan-2-yl]-2-[tert-butyl(dimethyl)silyl]oxyethyl] trifluoromethanesulfonate (CID 11017736) is [(1R)-1-[(2S,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxooxolan-2-yl]-2-[tert-butyl(dimethyl)silyl]oxyethyl] trifluoromethanesulfonate.
What is the SMILES notation for [(1R)-1-[(2S,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxooxolan-2-yl]-2-[tert-butyl(dimethyl)silyl]oxyethyl] trifluoromethanesulfonate?
The canonical SMILES for [(1R)-1-[(2S,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxooxolan-2-yl]-2-[tert-butyl(dimethyl)silyl]oxyethyl] trifluoromethanesulfonate is CC(C)(C)[Si](C)(C)OC[C@@H](OS(=O)(=O)C(F)(F)F)[C@H]1OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(1R)-1-[(2S,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxooxolan-2-yl]-2-[tert-butyl(dimethyl)silyl]oxyethyl] trifluoromethanesulfonate?
The InChIKey is MODAJPVBFHLHBN-YSTOQKLRSA-N. The full InChI is InChI=1S/C25H51F3O8SSi3/c1-22(2,3)38(10,11)32-16-17(34-37(30,31)25(26,27)28)18-19(35-39(12,13)23(4,5)6)20(21(29)33-18)36-40(14,15)24(7,8)9/h17-20H,16H2,1-15H3/t17-,18-,19+,20-/m1/s1.
What are the key properties of [(1R)-1-[(2S,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxooxolan-2-yl]-2-[tert-butyl(dimethyl)silyl]oxyethyl] trifluoromethanesulfonate?
[(1R)-1-[(2S,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxooxolan-2-yl]-2-[tert-butyl(dimethyl)silyl]oxyethyl] trifluoromethanesulfonate has a molecular weight of 652.99 g/mol, XLogP of 6.95, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(2S,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxooxolan-2-yl]-2-[tert-butyl(dimethyl)silyl]oxyethyl] trifluoromethanesulfonate is sourced from PubChem (CID 11017736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).