methyl (1S,2R,5R,6R,7R)-5-(methoxymethoxymethyl)-3-(trifluoromethylsulfonyloxy)tricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate

C16H19F3O7S — CID 11189105

IUPACmethyl (1S,2R,5R,6R,7R)-5-(methoxymethoxymethyl)-3-(trifluoromethylsulfonyloxy)tricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate
SMILESCOCOC[C@H]1C(C(=O)OC)=C(OS(=O)(=O)C(F)(F)F)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C16H19F3O7S/c1-23-7-25-6-10-11-8-3-4-9(5-8)12(11)14(13(10)15(20)24-2)26-27(21,22)16(17,18)19/h3-4,8-12H,5-7H2,1-2H3/t8-,9+,10+,11+,12+/m0/s1
InChIKeyUZPBKKQVGLHLIC-VSSNEEPJSA-N
MW412.38 g/mol
LogP1.97
Rot. Bonds7

About methyl (1S,2R,5R,6R,7R)-5-(methoxymethoxymethyl)-3-(trifluoromethylsulfonyloxy)tricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate

methyl (1S,2R,5R,6R,7R)-5-(methoxymethoxymethyl)-3-(trifluoromethylsulfonyloxy)tricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate (PubChem CID 11189105) has the molecular formula C16H19F3O7S and a molecular weight of 412.38 g/mol. Its IUPAC name is methyl (1S,2R,5R,6R,7R)-5-(methoxymethoxymethyl)-3-(trifluoromethylsulfonyloxy)tricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,5R,6R,7R)-5-(methoxymethoxymethyl)-3-(trifluoromethylsulfonyloxy)tricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate
PubChem CID11189105
Molecular FormulaC16H19F3O7S
Molecular Weight412.38 g/mol
Exact Mass412.08
IUPAC Namemethyl (1S,2R,5R,6R,7R)-5-(methoxymethoxymethyl)-3-(trifluoromethylsulfonyloxy)tricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate
SMILESCOCOC[C@H]1C(C(=O)OC)=C(OS(=O)(=O)C(F)(F)F)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C16H19F3O7S/c1-23-7-25-6-10-11-8-3-4-9(5-8)12(11)14(13(10)15(20)24-2)26-27(21,22)16(17,18)19/h3-4,8-12H,5-7H2,1-2H3/t8-,9+,10+,11+,12+/m0/s1
InChIKeyUZPBKKQVGLHLIC-VSSNEEPJSA-N
XLogP1.97
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.38
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze methyl (1S,2R,5R,6R,7R)-5-(methoxymethoxymethyl)-3-(trifluoromethylsulfonyloxy)tricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate with MolForge

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Related Compounds

methyl (1S,2R,5R,6S,7R)-5-(methoxymethoxymethyl)-3-propan-2-yltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate
CID 11150914
methyl (1S,2R,5R,6R,7R)-3-hydroxy-5-(methoxymethoxymethyl)tricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate
CID 54678512

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,5R,6R,7R)-5-(methoxymethoxymethyl)-3-(trifluoromethylsulfonyloxy)tricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate?
The IUPAC name of methyl (1S,2R,5R,6R,7R)-5-(methoxymethoxymethyl)-3-(trifluoromethylsulfonyloxy)tricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate (CID 11189105) is methyl (1S,2R,5R,6R,7R)-5-(methoxymethoxymethyl)-3-(trifluoromethylsulfonyloxy)tricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate.
What is the SMILES notation for methyl (1S,2R,5R,6R,7R)-5-(methoxymethoxymethyl)-3-(trifluoromethylsulfonyloxy)tricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate?
The canonical SMILES for methyl (1S,2R,5R,6R,7R)-5-(methoxymethoxymethyl)-3-(trifluoromethylsulfonyloxy)tricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate is COCOC[C@H]1C(C(=O)OC)=C(OS(=O)(=O)C(F)(F)F)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1.
What is the InChIKey of methyl (1S,2R,5R,6R,7R)-5-(methoxymethoxymethyl)-3-(trifluoromethylsulfonyloxy)tricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate?
The InChIKey is UZPBKKQVGLHLIC-VSSNEEPJSA-N. The full InChI is InChI=1S/C16H19F3O7S/c1-23-7-25-6-10-11-8-3-4-9(5-8)12(11)14(13(10)15(20)24-2)26-27(21,22)16(17,18)19/h3-4,8-12H,5-7H2,1-2H3/t8-,9+,10+,11+,12+/m0/s1.
What are the key properties of methyl (1S,2R,5R,6R,7R)-5-(methoxymethoxymethyl)-3-(trifluoromethylsulfonyloxy)tricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate?
methyl (1S,2R,5R,6R,7R)-5-(methoxymethoxymethyl)-3-(trifluoromethylsulfonyloxy)tricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate has a molecular weight of 412.38 g/mol, XLogP of 1.97, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,5R,6R,7R)-5-(methoxymethoxymethyl)-3-(trifluoromethylsulfonyloxy)tricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate is sourced from PubChem (CID 11189105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).