[(3aR,4R,6S,6aS)-2,2,3a-trimethyl-6-(trifluoromethylsulfonyloxy)-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]methyl acetate

C13H19F3O7S — CID 134867358

IUPAC[(3aR,4R,6S,6aS)-2,2,3a-trimethyl-6-(trifluoromethylsulfonyloxy)-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]methyl acetate
SMILESCC(=O)OC[C@H]1C[C@H](OS(=O)(=O)C(F)(F)F)[C@@H]2OC(C)(C)O[C@]12C
InChIInChI=1S/C13H19F3O7S/c1-7(17)20-6-8-5-9(22-24(18,19)13(14,15)16)10-12(8,4)23-11(2,3)21-10/h8-10H,5-6H2,1-4H3/t8-,9+,10+,12-/m1/s1
InChIKeyUZXIVZJWVSNJPN-FYLLDIAZSA-N
MW376.35 g/mol
LogP1.71
Rot. Bonds4

About [(3aR,4R,6S,6aS)-2,2,3a-trimethyl-6-(trifluoromethylsulfonyloxy)-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]methyl acetate

[(3aR,4R,6S,6aS)-2,2,3a-trimethyl-6-(trifluoromethylsulfonyloxy)-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]methyl acetate (PubChem CID 134867358) has the molecular formula C13H19F3O7S and a molecular weight of 376.35 g/mol. Its IUPAC name is [(3aR,4R,6S,6aS)-2,2,3a-trimethyl-6-(trifluoromethylsulfonyloxy)-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]methyl acetate.

Molecular Properties

Compound Name[(3aR,4R,6S,6aS)-2,2,3a-trimethyl-6-(trifluoromethylsulfonyloxy)-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]methyl acetate
PubChem CID134867358
Molecular FormulaC13H19F3O7S
Molecular Weight376.35 g/mol
Exact Mass376.08
IUPAC Name[(3aR,4R,6S,6aS)-2,2,3a-trimethyl-6-(trifluoromethylsulfonyloxy)-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]methyl acetate
SMILESCC(=O)OC[C@H]1C[C@H](OS(=O)(=O)C(F)(F)F)[C@@H]2OC(C)(C)O[C@]12C
InChIInChI=1S/C13H19F3O7S/c1-7(17)20-6-8-5-9(22-24(18,19)13(14,15)16)10-12(8,4)23-11(2,3)21-10/h8-10H,5-6H2,1-4H3/t8-,9+,10+,12-/m1/s1
InChIKeyUZXIVZJWVSNJPN-FYLLDIAZSA-N
XLogP1.71
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.35
LogP ≤ 51.71
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 [(3aR,4R,6S,6aS)-2,2,3a-trimethyl-6-(trifluoromethylsulfonyloxy)-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]methyl acetate with MolForge

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Related Compounds

[(3aR,4S,6S,6aS)-2,2,3a-trimethyl-6-(trifluoromethylsulfonyloxy)-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl] acetate
CID 102392360
[(2R,3S,5S)-5-hydroxy-3-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl acetate
CID 88884440
[(5R)-2,2-dimethyl-6-(trifluoromethylsulfonyloxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate
CID 46208385
[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(trifluoromethylsulfonyloxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate
CID 88884433
[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl acetate
CID 14238819
[(3R,3aR,6S,6aS)-6-(trifluoromethylsulfonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate
CID 101489532
2-[(4R)-6-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
CID 57485207
[(2R,3S,4S,5R,6R)-4-acetyloxy-6-methoxy-3,5-bis(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate
CID 16663872
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate
CID 157243709
[(2R,3R,4S,5S,6S)-3,4,6-triacetyloxy-5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate;trifluoromethanesulfonic acid
CID 162197672
[(2R,3R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-3-yl] trifluoromethanesulfonate
CID 176697932
[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]methyl acetate
CID 101036086

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6S,6aS)-2,2,3a-trimethyl-6-(trifluoromethylsulfonyloxy)-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]methyl acetate?
The IUPAC name of [(3aR,4R,6S,6aS)-2,2,3a-trimethyl-6-(trifluoromethylsulfonyloxy)-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]methyl acetate (CID 134867358) is [(3aR,4R,6S,6aS)-2,2,3a-trimethyl-6-(trifluoromethylsulfonyloxy)-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]methyl acetate.
What is the SMILES notation for [(3aR,4R,6S,6aS)-2,2,3a-trimethyl-6-(trifluoromethylsulfonyloxy)-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]methyl acetate?
The canonical SMILES for [(3aR,4R,6S,6aS)-2,2,3a-trimethyl-6-(trifluoromethylsulfonyloxy)-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]methyl acetate is CC(=O)OC[C@H]1C[C@H](OS(=O)(=O)C(F)(F)F)[C@@H]2OC(C)(C)O[C@]12C.
What is the InChIKey of [(3aR,4R,6S,6aS)-2,2,3a-trimethyl-6-(trifluoromethylsulfonyloxy)-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]methyl acetate?
The InChIKey is UZXIVZJWVSNJPN-FYLLDIAZSA-N. The full InChI is InChI=1S/C13H19F3O7S/c1-7(17)20-6-8-5-9(22-24(18,19)13(14,15)16)10-12(8,4)23-11(2,3)21-10/h8-10H,5-6H2,1-4H3/t8-,9+,10+,12-/m1/s1.
What are the key properties of [(3aR,4R,6S,6aS)-2,2,3a-trimethyl-6-(trifluoromethylsulfonyloxy)-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]methyl acetate?
[(3aR,4R,6S,6aS)-2,2,3a-trimethyl-6-(trifluoromethylsulfonyloxy)-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]methyl acetate has a molecular weight of 376.35 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6S,6aS)-2,2,3a-trimethyl-6-(trifluoromethylsulfonyloxy)-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]methyl acetate is sourced from PubChem (CID 134867358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).