methyl (3aR,5S,6R,6aR)-6-methoxy-2,2-dimethyl-5-(trifluoromethylsulfonyloxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carboxylate

C12H17F3O9S — CID 51357750

IUPACmethyl (3aR,5S,6R,6aR)-6-methoxy-2,2-dimethyl-5-(trifluoromethylsulfonyloxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carboxylate
SMILESCOC(=O)[C@@]1(COS(=O)(=O)C(F)(F)F)O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC
InChIInChI=1S/C12H17F3O9S/c1-10(2)22-6-7(19-3)11(9(16)20-4,24-8(6)23-10)5-21-25(17,18)12(13,14)15/h6-8H,5H2,1-4H3/t6-,7-,8+,11+/m1/s1
InChIKeyDHSXTGLREYGYDB-LEQIOUOKSA-N
MW394.32 g/mol
LogP0.29
Rot. Bonds5

About methyl (3aR,5S,6R,6aR)-6-methoxy-2,2-dimethyl-5-(trifluoromethylsulfonyloxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carboxylate

methyl (3aR,5S,6R,6aR)-6-methoxy-2,2-dimethyl-5-(trifluoromethylsulfonyloxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carboxylate (PubChem CID 51357750) has the molecular formula C12H17F3O9S and a molecular weight of 394.32 g/mol. Its IUPAC name is methyl (3aR,5S,6R,6aR)-6-methoxy-2,2-dimethyl-5-(trifluoromethylsulfonyloxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,5S,6R,6aR)-6-methoxy-2,2-dimethyl-5-(trifluoromethylsulfonyloxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carboxylate
PubChem CID51357750
Molecular FormulaC12H17F3O9S
Molecular Weight394.32 g/mol
Exact Mass394.05
IUPAC Namemethyl (3aR,5S,6R,6aR)-6-methoxy-2,2-dimethyl-5-(trifluoromethylsulfonyloxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carboxylate
SMILESCOC(=O)[C@@]1(COS(=O)(=O)C(F)(F)F)O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC
InChIInChI=1S/C12H17F3O9S/c1-10(2)22-6-7(19-3)11(9(16)20-4,24-8(6)23-10)5-21-25(17,18)12(13,14)15/h6-8H,5H2,1-4H3/t6-,7-,8+,11+/m1/s1
InChIKeyDHSXTGLREYGYDB-LEQIOUOKSA-N
XLogP0.29
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.32
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze methyl (3aR,5S,6R,6aR)-6-methoxy-2,2-dimethyl-5-(trifluoromethylsulfonyloxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carboxylate with MolForge

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Related Compounds

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
2-[(2,2,3a-Trimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 117624577
2-[(2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 117624579
2-[(2,2,3a-Trimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl)methoxy]-1,1-difluoro-2-oxoethanesulfonate
CID 140639454
2-[(2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl)methoxy]-1,1-difluoro-2-oxoethanesulfonate
CID 140639461
[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate
CID 100930867
[(3aS,6R,6aS)-2,2,3a-trimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate
CID 102150675
2-[(2,2,3a-Trimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl)methoxy]-1,1-difluoro-2-oxoethanesulfinic acid
CID 158460966
5-O-Methanesulfonate-2,3-O-isopropylidene-2-C-methyl-D-ribonic-gamma-lactone
CID 90477987
(2,2,3a-Trimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl)methyl methanesulfonate
CID 130143110

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,5S,6R,6aR)-6-methoxy-2,2-dimethyl-5-(trifluoromethylsulfonyloxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carboxylate?
The IUPAC name of methyl (3aR,5S,6R,6aR)-6-methoxy-2,2-dimethyl-5-(trifluoromethylsulfonyloxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carboxylate (CID 51357750) is methyl (3aR,5S,6R,6aR)-6-methoxy-2,2-dimethyl-5-(trifluoromethylsulfonyloxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carboxylate.
What is the SMILES notation for methyl (3aR,5S,6R,6aR)-6-methoxy-2,2-dimethyl-5-(trifluoromethylsulfonyloxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carboxylate?
The canonical SMILES for methyl (3aR,5S,6R,6aR)-6-methoxy-2,2-dimethyl-5-(trifluoromethylsulfonyloxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carboxylate is COC(=O)[C@@]1(COS(=O)(=O)C(F)(F)F)O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC.
What is the InChIKey of methyl (3aR,5S,6R,6aR)-6-methoxy-2,2-dimethyl-5-(trifluoromethylsulfonyloxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carboxylate?
The InChIKey is DHSXTGLREYGYDB-LEQIOUOKSA-N. The full InChI is InChI=1S/C12H17F3O9S/c1-10(2)22-6-7(19-3)11(9(16)20-4,24-8(6)23-10)5-21-25(17,18)12(13,14)15/h6-8H,5H2,1-4H3/t6-,7-,8+,11+/m1/s1.
What are the key properties of methyl (3aR,5S,6R,6aR)-6-methoxy-2,2-dimethyl-5-(trifluoromethylsulfonyloxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carboxylate?
methyl (3aR,5S,6R,6aR)-6-methoxy-2,2-dimethyl-5-(trifluoromethylsulfonyloxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carboxylate has a molecular weight of 394.32 g/mol, XLogP of 0.29, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,5S,6R,6aR)-6-methoxy-2,2-dimethyl-5-(trifluoromethylsulfonyloxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carboxylate is sourced from PubChem (CID 51357750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).