methyl 3-[2-(2,2-dimethyl-4H-1,3-dioxin-6-yl)ethyl]-3-methyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate

C18H25F3O7S — CID 102385987

IUPACmethyl 3-[2-(2,2-dimethyl-4H-1,3-dioxin-6-yl)ethyl]-3-methyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)C(C)(CCC2=CCOC(C)(C)O2)CCC1
InChIInChI=1S/C18H25F3O7S/c1-16(2)26-11-8-12(27-16)7-10-17(3)9-5-6-13(15(22)25-4)14(17)28-29(23,24)18(19,20)21/h8H,5-7,9-11H2,1-4H3
InChIKeyJUJLEVXMEGVSFO-UHFFFAOYSA-N
MW442.45 g/mol
LogP3.92
Rot. Bonds6

About methyl 3-[2-(2,2-dimethyl-4H-1,3-dioxin-6-yl)ethyl]-3-methyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate

methyl 3-[2-(2,2-dimethyl-4H-1,3-dioxin-6-yl)ethyl]-3-methyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate (PubChem CID 102385987) has the molecular formula C18H25F3O7S and a molecular weight of 442.45 g/mol. Its IUPAC name is methyl 3-[2-(2,2-dimethyl-4H-1,3-dioxin-6-yl)ethyl]-3-methyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(2,2-dimethyl-4H-1,3-dioxin-6-yl)ethyl]-3-methyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate
PubChem CID102385987
Molecular FormulaC18H25F3O7S
Molecular Weight442.45 g/mol
Exact Mass442.13
IUPAC Namemethyl 3-[2-(2,2-dimethyl-4H-1,3-dioxin-6-yl)ethyl]-3-methyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)C(C)(CCC2=CCOC(C)(C)O2)CCC1
InChIInChI=1S/C18H25F3O7S/c1-16(2)26-11-8-12(27-16)7-10-17(3)9-5-6-13(15(22)25-4)14(17)28-29(23,24)18(19,20)21/h8H,5-7,9-11H2,1-4H3
InChIKeyJUJLEVXMEGVSFO-UHFFFAOYSA-N
XLogP3.92
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 53.92
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'}

Analyze methyl 3-[2-(2,2-dimethyl-4H-1,3-dioxin-6-yl)ethyl]-3-methyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate with MolForge

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Related Compounds

Methyl 6-(cyclohexen-1-ylmethyl)-6-methyl-5-(trifluoromethylsulfonyloxy)cyclohexa-1,4-diene-1-carboxylate
CID 45112874
methyl (6S)-6-(cyclohexen-1-ylmethyl)-6-methyl-5-(trifluoromethylsulfonyloxy)cyclohexa-1,4-diene-1-carboxylate
CID 101495350
methyl 3-[2-(2,2-dimethyl-4H-1,3-dioxin-6-yl)ethyl]-2-hydroxy-3-methylcyclohexene-1-carboxylate
CID 102385986

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(2,2-dimethyl-4H-1,3-dioxin-6-yl)ethyl]-3-methyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate?
The IUPAC name of methyl 3-[2-(2,2-dimethyl-4H-1,3-dioxin-6-yl)ethyl]-3-methyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate (CID 102385987) is methyl 3-[2-(2,2-dimethyl-4H-1,3-dioxin-6-yl)ethyl]-3-methyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate.
What is the SMILES notation for methyl 3-[2-(2,2-dimethyl-4H-1,3-dioxin-6-yl)ethyl]-3-methyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate?
The canonical SMILES for methyl 3-[2-(2,2-dimethyl-4H-1,3-dioxin-6-yl)ethyl]-3-methyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate is COC(=O)C1=C(OS(=O)(=O)C(F)(F)F)C(C)(CCC2=CCOC(C)(C)O2)CCC1.
What is the InChIKey of methyl 3-[2-(2,2-dimethyl-4H-1,3-dioxin-6-yl)ethyl]-3-methyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate?
The InChIKey is JUJLEVXMEGVSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3O7S/c1-16(2)26-11-8-12(27-16)7-10-17(3)9-5-6-13(15(22)25-4)14(17)28-29(23,24)18(19,20)21/h8H,5-7,9-11H2,1-4H3.
What are the key properties of methyl 3-[2-(2,2-dimethyl-4H-1,3-dioxin-6-yl)ethyl]-3-methyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate?
methyl 3-[2-(2,2-dimethyl-4H-1,3-dioxin-6-yl)ethyl]-3-methyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate has a molecular weight of 442.45 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(2,2-dimethyl-4H-1,3-dioxin-6-yl)ethyl]-3-methyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate is sourced from PubChem (CID 102385987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).