methyl 2-(6-butoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-(trifluoromethylsulfonyloxy)acetate

C15H23F3O9S — CID 89347742

IUPACmethyl 2-(6-butoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-(trifluoromethylsulfonyloxy)acetate
SMILESCCCCOC1C2OC(C)(C)OC2OC1C(OS(=O)(=O)C(F)(F)F)C(=O)OC
InChIInChI=1S/C15H23F3O9S/c1-5-6-7-23-8-9(24-13-11(8)25-14(2,3)26-13)10(12(19)22-4)27-28(20,21)15(16,17)18/h8-11,13H,5-7H2,1-4H3
InChIKeySZARHQZWRFPCBA-UHFFFAOYSA-N
MW436.40 g/mol
LogP1.46
Rot. Bonds8

About methyl 2-(6-butoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-(trifluoromethylsulfonyloxy)acetate

methyl 2-(6-butoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-(trifluoromethylsulfonyloxy)acetate (PubChem CID 89347742) has the molecular formula C15H23F3O9S and a molecular weight of 436.40 g/mol. Its IUPAC name is methyl 2-(6-butoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-(trifluoromethylsulfonyloxy)acetate.

Molecular Properties

Compound Namemethyl 2-(6-butoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-(trifluoromethylsulfonyloxy)acetate
PubChem CID89347742
Molecular FormulaC15H23F3O9S
Molecular Weight436.40 g/mol
Exact Mass436.10
IUPAC Namemethyl 2-(6-butoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-(trifluoromethylsulfonyloxy)acetate
SMILESCCCCOC1C2OC(C)(C)OC2OC1C(OS(=O)(=O)C(F)(F)F)C(=O)OC
InChIInChI=1S/C15H23F3O9S/c1-5-6-7-23-8-9(24-13-11(8)25-14(2,3)26-13)10(12(19)22-4)27-28(20,21)15(16,17)18/h8-11,13H,5-7H2,1-4H3
InChIKeySZARHQZWRFPCBA-UHFFFAOYSA-N
XLogP1.46
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.40
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-(6-butoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-(trifluoromethylsulfonyloxy)acetate?
The IUPAC name of methyl 2-(6-butoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-(trifluoromethylsulfonyloxy)acetate (CID 89347742) is methyl 2-(6-butoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-(trifluoromethylsulfonyloxy)acetate.
What is the SMILES notation for methyl 2-(6-butoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-(trifluoromethylsulfonyloxy)acetate?
The canonical SMILES for methyl 2-(6-butoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-(trifluoromethylsulfonyloxy)acetate is CCCCOC1C2OC(C)(C)OC2OC1C(OS(=O)(=O)C(F)(F)F)C(=O)OC.
What is the InChIKey of methyl 2-(6-butoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-(trifluoromethylsulfonyloxy)acetate?
The InChIKey is SZARHQZWRFPCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3O9S/c1-5-6-7-23-8-9(24-13-11(8)25-14(2,3)26-13)10(12(19)22-4)27-28(20,21)15(16,17)18/h8-11,13H,5-7H2,1-4H3.
What are the key properties of methyl 2-(6-butoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-(trifluoromethylsulfonyloxy)acetate?
methyl 2-(6-butoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-(trifluoromethylsulfonyloxy)acetate has a molecular weight of 436.40 g/mol, XLogP of 1.46, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-butoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-(trifluoromethylsulfonyloxy)acetate is sourced from PubChem (CID 89347742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).