[(3R,4S,5R)-5-[(1R)-1,2-dimethoxyethyl]-4-methoxy-2-oxooxolan-3-yl] trifluoromethanesulfonate

C10H15F3O8S — CID 25209282

IUPAC[(3R,4S,5R)-5-[(1R)-1,2-dimethoxyethyl]-4-methoxy-2-oxooxolan-3-yl] trifluoromethanesulfonate
SMILESCOC[C@@H](OC)[C@H]1OC(=O)[C@H](OS(=O)(=O)C(F)(F)F)[C@H]1OC
InChIInChI=1S/C10H15F3O8S/c1-17-4-5(18-2)6-7(19-3)8(9(14)20-6)21-22(15,16)10(11,12)13/h5-8H,4H2,1-3H3/t5-,6-,7+,8-/m1/s1
InChIKeyZYZWRWZFVBPNNV-OOJXKGFFSA-N
MW352.28 g/mol
LogP-0.18
Rot. Bonds7

About [(3R,4S,5R)-5-[(1R)-1,2-dimethoxyethyl]-4-methoxy-2-oxooxolan-3-yl] trifluoromethanesulfonate

[(3R,4S,5R)-5-[(1R)-1,2-dimethoxyethyl]-4-methoxy-2-oxooxolan-3-yl] trifluoromethanesulfonate (PubChem CID 25209282) has the molecular formula C10H15F3O8S and a molecular weight of 352.28 g/mol. Its IUPAC name is [(3R,4S,5R)-5-[(1R)-1,2-dimethoxyethyl]-4-methoxy-2-oxooxolan-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3R,4S,5R)-5-[(1R)-1,2-dimethoxyethyl]-4-methoxy-2-oxooxolan-3-yl] trifluoromethanesulfonate
PubChem CID25209282
Molecular FormulaC10H15F3O8S
Molecular Weight352.28 g/mol
Exact Mass352.04
IUPAC Name[(3R,4S,5R)-5-[(1R)-1,2-dimethoxyethyl]-4-methoxy-2-oxooxolan-3-yl] trifluoromethanesulfonate
SMILESCOC[C@@H](OC)[C@H]1OC(=O)[C@H](OS(=O)(=O)C(F)(F)F)[C@H]1OC
InChIInChI=1S/C10H15F3O8S/c1-17-4-5(18-2)6-7(19-3)8(9(14)20-6)21-22(15,16)10(11,12)13/h5-8H,4H2,1-3H3/t5-,6-,7+,8-/m1/s1
InChIKeyZYZWRWZFVBPNNV-OOJXKGFFSA-N
XLogP-0.18
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R)-5-[(1R)-1,2-dimethoxyethyl]-4-methoxy-2-oxooxolan-3-yl] trifluoromethanesulfonate?
The IUPAC name of [(3R,4S,5R)-5-[(1R)-1,2-dimethoxyethyl]-4-methoxy-2-oxooxolan-3-yl] trifluoromethanesulfonate (CID 25209282) is [(3R,4S,5R)-5-[(1R)-1,2-dimethoxyethyl]-4-methoxy-2-oxooxolan-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(3R,4S,5R)-5-[(1R)-1,2-dimethoxyethyl]-4-methoxy-2-oxooxolan-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [(3R,4S,5R)-5-[(1R)-1,2-dimethoxyethyl]-4-methoxy-2-oxooxolan-3-yl] trifluoromethanesulfonate is COC[C@@H](OC)[C@H]1OC(=O)[C@H](OS(=O)(=O)C(F)(F)F)[C@H]1OC.
What is the InChIKey of [(3R,4S,5R)-5-[(1R)-1,2-dimethoxyethyl]-4-methoxy-2-oxooxolan-3-yl] trifluoromethanesulfonate?
The InChIKey is ZYZWRWZFVBPNNV-OOJXKGFFSA-N. The full InChI is InChI=1S/C10H15F3O8S/c1-17-4-5(18-2)6-7(19-3)8(9(14)20-6)21-22(15,16)10(11,12)13/h5-8H,4H2,1-3H3/t5-,6-,7+,8-/m1/s1.
What are the key properties of [(3R,4S,5R)-5-[(1R)-1,2-dimethoxyethyl]-4-methoxy-2-oxooxolan-3-yl] trifluoromethanesulfonate?
[(3R,4S,5R)-5-[(1R)-1,2-dimethoxyethyl]-4-methoxy-2-oxooxolan-3-yl] trifluoromethanesulfonate has a molecular weight of 352.28 g/mol, XLogP of -0.18, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R)-5-[(1R)-1,2-dimethoxyethyl]-4-methoxy-2-oxooxolan-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 25209282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).