[(1S,2R,6R,8S,9S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] trifluoromethanesulfonate

C10H11F3O8S — CID 10736466

IUPAC[(1S,2R,6R,8S,9S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] trifluoromethanesulfonate
SMILESCC1(C)O[C@H]2O[C@H]3[C@H](OC(=O)[C@H]3OS(=O)(=O)C(F)(F)F)[C@H]2O1
InChIInChI=1S/C10H11F3O8S/c1-9(2)19-6-4-3(18-8(6)20-9)5(7(14)17-4)21-22(15,16)10(11,12)13/h3-6,8H,1-2H3/t3-,4-,5-,6+,8+/m0/s1
InChIKeyKFJYNWHWYGYVJE-GRJZWZNASA-N
MW348.25 g/mol
LogP0.02
Rot. Bonds2

About [(1S,2R,6R,8S,9S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] trifluoromethanesulfonate

[(1S,2R,6R,8S,9S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] trifluoromethanesulfonate (PubChem CID 10736466) has the molecular formula C10H11F3O8S and a molecular weight of 348.25 g/mol. Its IUPAC name is [(1S,2R,6R,8S,9S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(1S,2R,6R,8S,9S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] trifluoromethanesulfonate
PubChem CID10736466
Molecular FormulaC10H11F3O8S
Molecular Weight348.25 g/mol
Exact Mass348.01
IUPAC Name[(1S,2R,6R,8S,9S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] trifluoromethanesulfonate
SMILESCC1(C)O[C@H]2O[C@H]3[C@H](OC(=O)[C@H]3OS(=O)(=O)C(F)(F)F)[C@H]2O1
InChIInChI=1S/C10H11F3O8S/c1-9(2)19-6-4-3(18-8(6)20-9)5(7(14)17-4)21-22(15,16)10(11,12)13/h3-6,8H,1-2H3/t3-,4-,5-,6+,8+/m0/s1
InChIKeyKFJYNWHWYGYVJE-GRJZWZNASA-N
XLogP0.02
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.25
LogP ≤ 50.02
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 [(1S,2R,6R,8S,9S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] trifluoromethanesulfonate?
The IUPAC name of [(1S,2R,6R,8S,9S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] trifluoromethanesulfonate (CID 10736466) is [(1S,2R,6R,8S,9S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(1S,2R,6R,8S,9S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] trifluoromethanesulfonate?
The canonical SMILES for [(1S,2R,6R,8S,9S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] trifluoromethanesulfonate is CC1(C)O[C@H]2O[C@H]3[C@H](OC(=O)[C@H]3OS(=O)(=O)C(F)(F)F)[C@H]2O1.
What is the InChIKey of [(1S,2R,6R,8S,9S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] trifluoromethanesulfonate?
The InChIKey is KFJYNWHWYGYVJE-GRJZWZNASA-N. The full InChI is InChI=1S/C10H11F3O8S/c1-9(2)19-6-4-3(18-8(6)20-9)5(7(14)17-4)21-22(15,16)10(11,12)13/h3-6,8H,1-2H3/t3-,4-,5-,6+,8+/m0/s1.
What are the key properties of [(1S,2R,6R,8S,9S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] trifluoromethanesulfonate?
[(1S,2R,6R,8S,9S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] trifluoromethanesulfonate has a molecular weight of 348.25 g/mol, XLogP of 0.02, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,6R,8S,9S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] trifluoromethanesulfonate is sourced from PubChem (CID 10736466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).