[(3aS,6R,6aS)-2,2,3a-trimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate

C10H13F3O7S — CID 102150675

IUPAC[(3aS,6R,6aS)-2,2,3a-trimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate
SMILESCC1(C)O[C@H]2[C@@H](COS(=O)(=O)C(F)(F)F)OC(=O)[C@@]2(C)O1
InChIInChI=1S/C10H13F3O7S/c1-8(2)19-6-5(18-7(14)9(6,3)20-8)4-17-21(15,16)10(11,12)13/h5-6H,4H2,1-3H3/t5-,6+,9+/m1/s1
InChIKeyBSZHXUSSDKQRAC-JHEQGTHGSA-N
MW334.27 g/mol
LogP0.69
Rot. Bonds3

About [(3aS,6R,6aS)-2,2,3a-trimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate

[(3aS,6R,6aS)-2,2,3a-trimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate (PubChem CID 102150675) has the molecular formula C10H13F3O7S and a molecular weight of 334.27 g/mol. Its IUPAC name is [(3aS,6R,6aS)-2,2,3a-trimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3aS,6R,6aS)-2,2,3a-trimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate
PubChem CID102150675
Molecular FormulaC10H13F3O7S
Molecular Weight334.27 g/mol
Exact Mass334.03
IUPAC Name[(3aS,6R,6aS)-2,2,3a-trimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate
SMILESCC1(C)O[C@H]2[C@@H](COS(=O)(=O)C(F)(F)F)OC(=O)[C@@]2(C)O1
InChIInChI=1S/C10H13F3O7S/c1-8(2)19-6-5(18-7(14)9(6,3)20-8)4-17-21(15,16)10(11,12)13/h5-6H,4H2,1-3H3/t5-,6+,9+/m1/s1
InChIKeyBSZHXUSSDKQRAC-JHEQGTHGSA-N
XLogP0.69
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.27
LogP ≤ 50.69
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 [(3aS,6R,6aS)-2,2,3a-trimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate with MolForge

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Related Compounds

[(3aR,7S,7aR)-2,2,7-trimethyl-6-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] trifluoromethanesulfonate
CID 25241776
[(3aR,7S)-2,2,7-trimethyl-6-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] trifluoromethanesulfonate
CID 58957402
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 methanesulfonate
CID 11230891
methyl (3aS,4R,6R,6aS)-2,2-dimethyl-6-(trifluoromethylsulfonyloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboxylate
CID 10808742
[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 2,2,2-trifluoroethanesulfonate
CID 11759421
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
[(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
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

Frequently Asked Questions

What is the IUPAC name of [(3aS,6R,6aS)-2,2,3a-trimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate?
The IUPAC name of [(3aS,6R,6aS)-2,2,3a-trimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate (CID 102150675) is [(3aS,6R,6aS)-2,2,3a-trimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate.
What is the SMILES notation for [(3aS,6R,6aS)-2,2,3a-trimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate?
The canonical SMILES for [(3aS,6R,6aS)-2,2,3a-trimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate is CC1(C)O[C@H]2[C@@H](COS(=O)(=O)C(F)(F)F)OC(=O)[C@@]2(C)O1.
What is the InChIKey of [(3aS,6R,6aS)-2,2,3a-trimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate?
The InChIKey is BSZHXUSSDKQRAC-JHEQGTHGSA-N. The full InChI is InChI=1S/C10H13F3O7S/c1-8(2)19-6-5(18-7(14)9(6,3)20-8)4-17-21(15,16)10(11,12)13/h5-6H,4H2,1-3H3/t5-,6+,9+/m1/s1.
What are the key properties of [(3aS,6R,6aS)-2,2,3a-trimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate?
[(3aS,6R,6aS)-2,2,3a-trimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate has a molecular weight of 334.27 g/mol, XLogP of 0.69, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6R,6aS)-2,2,3a-trimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate is sourced from PubChem (CID 102150675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).