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

C12H17F3O7S — CID 102392360

IUPAC[(3aR,4S,6S,6aS)-2,2,3a-trimethyl-6-(trifluoromethylsulfonyloxy)-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H](OS(=O)(=O)C(F)(F)F)[C@@H]2OC(C)(C)O[C@]12C
InChIInChI=1S/C12H17F3O7S/c1-6(16)19-8-5-7(21-23(17,18)12(13,14)15)9-11(8,4)22-10(2,3)20-9/h7-9H,5H2,1-4H3/t7-,8-,9-,11+/m0/s1
InChIKeyIZYYCBIEQHGPEW-FTYOSLGDSA-N
MW362.32 g/mol
LogP1.47
Rot. Bonds3

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

[(3aR,4S,6S,6aS)-2,2,3a-trimethyl-6-(trifluoromethylsulfonyloxy)-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl] acetate (PubChem CID 102392360) has the molecular formula C12H17F3O7S and a molecular weight of 362.32 g/mol. Its IUPAC name is [(3aR,4S,6S,6aS)-2,2,3a-trimethyl-6-(trifluoromethylsulfonyloxy)-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl] acetate.

Molecular Properties

Compound Name[(3aR,4S,6S,6aS)-2,2,3a-trimethyl-6-(trifluoromethylsulfonyloxy)-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl] acetate
PubChem CID102392360
Molecular FormulaC12H17F3O7S
Molecular Weight362.32 g/mol
Exact Mass362.06
IUPAC Name[(3aR,4S,6S,6aS)-2,2,3a-trimethyl-6-(trifluoromethylsulfonyloxy)-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H](OS(=O)(=O)C(F)(F)F)[C@@H]2OC(C)(C)O[C@]12C
InChIInChI=1S/C12H17F3O7S/c1-6(16)19-8-5-7(21-23(17,18)12(13,14)15)9-11(8,4)22-10(2,3)20-9/h7-9H,5H2,1-4H3/t7-,8-,9-,11+/m0/s1
InChIKeyIZYYCBIEQHGPEW-FTYOSLGDSA-N
XLogP1.47
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.32
LogP ≤ 51.47
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,4S,6S,6aS)-2,2,3a-trimethyl-6-(trifluoromethylsulfonyloxy)-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl] acetate with MolForge

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Related Compounds

[(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
[(3R,3aR,6S,6aS)-6-(trifluoromethylsulfonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate
CID 101489532
[(1R,2R,4R,6R)-1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl] acetate
CID 102203535
[(2R,3R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-3-yl] trifluoromethanesulfonate
CID 176697932
[(2R,3S,5S)-5-hydroxy-3-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl acetate
CID 88884440
[(3aR,6R,6aR)-3a-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] formate
CID 11085259
[(3aR,4S,5R,6aS)-4-acetamidospiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-5-yl] trifluoromethanesulfonate
CID 10715232
[(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
[(2'S,3aR,4S,6S,6aR)-2'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,1'-cyclopentane]-6-yl] trifluoromethanesulfonate
CID 101385416
methyl (3aR,4S,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4-carboxylate
CID 102392357
[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl] trifluoromethanesulfonate
CID 100943789

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6S,6aS)-2,2,3a-trimethyl-6-(trifluoromethylsulfonyloxy)-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl] acetate?
The IUPAC name of [(3aR,4S,6S,6aS)-2,2,3a-trimethyl-6-(trifluoromethylsulfonyloxy)-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl] acetate (CID 102392360) is [(3aR,4S,6S,6aS)-2,2,3a-trimethyl-6-(trifluoromethylsulfonyloxy)-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl] acetate.
What is the SMILES notation for [(3aR,4S,6S,6aS)-2,2,3a-trimethyl-6-(trifluoromethylsulfonyloxy)-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl] acetate?
The canonical SMILES for [(3aR,4S,6S,6aS)-2,2,3a-trimethyl-6-(trifluoromethylsulfonyloxy)-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl] acetate is CC(=O)O[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,4S,6S,6aS)-2,2,3a-trimethyl-6-(trifluoromethylsulfonyloxy)-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl] acetate?
The InChIKey is IZYYCBIEQHGPEW-FTYOSLGDSA-N. The full InChI is InChI=1S/C12H17F3O7S/c1-6(16)19-8-5-7(21-23(17,18)12(13,14)15)9-11(8,4)22-10(2,3)20-9/h7-9H,5H2,1-4H3/t7-,8-,9-,11+/m0/s1.
What are the key properties of [(3aR,4S,6S,6aS)-2,2,3a-trimethyl-6-(trifluoromethylsulfonyloxy)-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl] acetate?
[(3aR,4S,6S,6aS)-2,2,3a-trimethyl-6-(trifluoromethylsulfonyloxy)-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl] acetate has a molecular weight of 362.32 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6S,6aS)-2,2,3a-trimethyl-6-(trifluoromethylsulfonyloxy)-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl] acetate is sourced from PubChem (CID 102392360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).