[(1R,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methyl trifluoromethanesulfonate

C13H18F3NO8S — CID 118510940

IUPAC[(1R,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methyl trifluoromethanesulfonate
SMILESCC(=O)N[C@H]1[C@H]2OC[C@](COS(=O)(=O)C(F)(F)F)(O2)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C13H18F3NO8S/c1-6(18)17-7-8-9(24-11(2,3)23-8)12(4-21-10(7)25-12)5-22-26(19,20)13(14,15)16/h7-10H,4-5H2,1-3H3,(H,17,18)/t7-,8-,9-,10+,12-/m1/s1
InChIKeyKVFPQBJYEFUECZ-APWOSFEXSA-N
MW405.35 g/mol
LogP0.00
Rot. Bonds4

About [(1R,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methyl trifluoromethanesulfonate

[(1R,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methyl trifluoromethanesulfonate (PubChem CID 118510940) has the molecular formula C13H18F3NO8S and a molecular weight of 405.35 g/mol. Its IUPAC name is [(1R,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methyl trifluoromethanesulfonate.

Molecular Properties

Compound Name[(1R,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methyl trifluoromethanesulfonate
PubChem CID118510940
Molecular FormulaC13H18F3NO8S
Molecular Weight405.35 g/mol
Exact Mass405.07
IUPAC Name[(1R,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methyl trifluoromethanesulfonate
SMILESCC(=O)N[C@H]1[C@H]2OC[C@](COS(=O)(=O)C(F)(F)F)(O2)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C13H18F3NO8S/c1-6(18)17-7-8-9(24-11(2,3)23-8)12(4-21-10(7)25-12)5-22-26(19,20)13(14,15)16/h7-10H,4-5H2,1-3H3,(H,17,18)/t7-,8-,9-,10+,12-/m1/s1
InChIKeyKVFPQBJYEFUECZ-APWOSFEXSA-N
XLogP0.00
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.35
LogP ≤ 50.00
H-Bond Donors ≤ 51
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 [(1R,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methyl trifluoromethanesulfonate?
The IUPAC name of [(1R,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methyl trifluoromethanesulfonate (CID 118510940) is [(1R,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methyl trifluoromethanesulfonate.
What is the SMILES notation for [(1R,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methyl trifluoromethanesulfonate?
The canonical SMILES for [(1R,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methyl trifluoromethanesulfonate is CC(=O)N[C@H]1[C@H]2OC[C@](COS(=O)(=O)C(F)(F)F)(O2)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of [(1R,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methyl trifluoromethanesulfonate?
The InChIKey is KVFPQBJYEFUECZ-APWOSFEXSA-N. The full InChI is InChI=1S/C13H18F3NO8S/c1-6(18)17-7-8-9(24-11(2,3)23-8)12(4-21-10(7)25-12)5-22-26(19,20)13(14,15)16/h7-10H,4-5H2,1-3H3,(H,17,18)/t7-,8-,9-,10+,12-/m1/s1.
What are the key properties of [(1R,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methyl trifluoromethanesulfonate?
[(1R,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methyl trifluoromethanesulfonate has a molecular weight of 405.35 g/mol, XLogP of 0.00, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methyl trifluoromethanesulfonate is sourced from PubChem (CID 118510940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).