methyl (1'R,6'S)-2'-(trifluoromethylsulfonyloxy)spiro[1,3-dioxolane-2,5'-bicyclo[4.1.0]hept-2-ene]-3'-carboxylate

C12H13F3O7S — CID 118301410

IUPACmethyl (1'R,6'S)-2'-(trifluoromethylsulfonyloxy)spiro[1,3-dioxolane-2,5'-bicyclo[4.1.0]hept-2-ene]-3'-carboxylate
SMILESCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)[C@@H]2C[C@@H]2C2(C1)OCCO2
InChIInChI=1S/C12H13F3O7S/c1-19-10(16)7-5-11(20-2-3-21-11)8-4-6(8)9(7)22-23(17,18)12(13,14)15/h6,8H,2-5H2,1H3/t6-,8+/m1/s1
InChIKeyOUMPAMKMNAIIEX-SVRRBLITSA-N
MW358.29 g/mol
LogP1.06
Rot. Bonds3

About methyl (1'R,6'S)-2'-(trifluoromethylsulfonyloxy)spiro[1,3-dioxolane-2,5'-bicyclo[4.1.0]hept-2-ene]-3'-carboxylate

methyl (1'R,6'S)-2'-(trifluoromethylsulfonyloxy)spiro[1,3-dioxolane-2,5'-bicyclo[4.1.0]hept-2-ene]-3'-carboxylate (PubChem CID 118301410) has the molecular formula C12H13F3O7S and a molecular weight of 358.29 g/mol. Its IUPAC name is methyl (1'R,6'S)-2'-(trifluoromethylsulfonyloxy)spiro[1,3-dioxolane-2,5'-bicyclo[4.1.0]hept-2-ene]-3'-carboxylate.

Molecular Properties

Compound Namemethyl (1'R,6'S)-2'-(trifluoromethylsulfonyloxy)spiro[1,3-dioxolane-2,5'-bicyclo[4.1.0]hept-2-ene]-3'-carboxylate
PubChem CID118301410
Molecular FormulaC12H13F3O7S
Molecular Weight358.29 g/mol
Exact Mass358.03
IUPAC Namemethyl (1'R,6'S)-2'-(trifluoromethylsulfonyloxy)spiro[1,3-dioxolane-2,5'-bicyclo[4.1.0]hept-2-ene]-3'-carboxylate
SMILESCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)[C@@H]2C[C@@H]2C2(C1)OCCO2
InChIInChI=1S/C12H13F3O7S/c1-19-10(16)7-5-11(20-2-3-21-11)8-4-6(8)9(7)22-23(17,18)12(13,14)15/h6,8H,2-5H2,1H3/t6-,8+/m1/s1
InChIKeyOUMPAMKMNAIIEX-SVRRBLITSA-N
XLogP1.06
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.29
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 methyl (1'R,6'S)-2'-(trifluoromethylsulfonyloxy)spiro[1,3-dioxolane-2,5'-bicyclo[4.1.0]hept-2-ene]-3'-carboxylate?
The IUPAC name of methyl (1'R,6'S)-2'-(trifluoromethylsulfonyloxy)spiro[1,3-dioxolane-2,5'-bicyclo[4.1.0]hept-2-ene]-3'-carboxylate (CID 118301410) is methyl (1'R,6'S)-2'-(trifluoromethylsulfonyloxy)spiro[1,3-dioxolane-2,5'-bicyclo[4.1.0]hept-2-ene]-3'-carboxylate.
What is the SMILES notation for methyl (1'R,6'S)-2'-(trifluoromethylsulfonyloxy)spiro[1,3-dioxolane-2,5'-bicyclo[4.1.0]hept-2-ene]-3'-carboxylate?
The canonical SMILES for methyl (1'R,6'S)-2'-(trifluoromethylsulfonyloxy)spiro[1,3-dioxolane-2,5'-bicyclo[4.1.0]hept-2-ene]-3'-carboxylate is COC(=O)C1=C(OS(=O)(=O)C(F)(F)F)[C@@H]2C[C@@H]2C2(C1)OCCO2.
What is the InChIKey of methyl (1'R,6'S)-2'-(trifluoromethylsulfonyloxy)spiro[1,3-dioxolane-2,5'-bicyclo[4.1.0]hept-2-ene]-3'-carboxylate?
The InChIKey is OUMPAMKMNAIIEX-SVRRBLITSA-N. The full InChI is InChI=1S/C12H13F3O7S/c1-19-10(16)7-5-11(20-2-3-21-11)8-4-6(8)9(7)22-23(17,18)12(13,14)15/h6,8H,2-5H2,1H3/t6-,8+/m1/s1.
What are the key properties of methyl (1'R,6'S)-2'-(trifluoromethylsulfonyloxy)spiro[1,3-dioxolane-2,5'-bicyclo[4.1.0]hept-2-ene]-3'-carboxylate?
methyl (1'R,6'S)-2'-(trifluoromethylsulfonyloxy)spiro[1,3-dioxolane-2,5'-bicyclo[4.1.0]hept-2-ene]-3'-carboxylate has a molecular weight of 358.29 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1'R,6'S)-2'-(trifluoromethylsulfonyloxy)spiro[1,3-dioxolane-2,5'-bicyclo[4.1.0]hept-2-ene]-3'-carboxylate is sourced from PubChem (CID 118301410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).