[(3aR,4S,7S,7aR)-2,2,4-trimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] trifluoromethanesulfonate

C10H13F3O7S — CID 11209822

IUPAC[(3aR,4S,7S,7aR)-2,2,4-trimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] trifluoromethanesulfonate
SMILESC[C@@H]1OC(=O)[C@@H](OS(=O)(=O)C(F)(F)F)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C10H13F3O7S/c1-4-5-6(19-9(2,3)18-5)7(8(14)17-4)20-21(15,16)10(11,12)13/h4-7H,1-3H3/t4-,5+,6+,7-/m0/s1
InChIKeyYTGPJFFDXAPGGZ-WNJXEPBRSA-N
MW334.27 g/mol
LogP0.69
Rot. Bonds2

About [(3aR,4S,7S,7aR)-2,2,4-trimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] trifluoromethanesulfonate

[(3aR,4S,7S,7aR)-2,2,4-trimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] trifluoromethanesulfonate (PubChem CID 11209822) has the molecular formula C10H13F3O7S and a molecular weight of 334.27 g/mol. Its IUPAC name is [(3aR,4S,7S,7aR)-2,2,4-trimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3aR,4S,7S,7aR)-2,2,4-trimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] trifluoromethanesulfonate
PubChem CID11209822
Molecular FormulaC10H13F3O7S
Molecular Weight334.27 g/mol
Exact Mass334.03
IUPAC Name[(3aR,4S,7S,7aR)-2,2,4-trimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] trifluoromethanesulfonate
SMILESC[C@@H]1OC(=O)[C@@H](OS(=O)(=O)C(F)(F)F)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C10H13F3O7S/c1-4-5-6(19-9(2,3)18-5)7(8(14)17-4)20-21(15,16)10(11,12)13/h4-7H,1-3H3/t4-,5+,6+,7-/m0/s1
InChIKeyYTGPJFFDXAPGGZ-WNJXEPBRSA-N
XLogP0.69
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
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 [(3aR,4S,7S,7aR)-2,2,4-trimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] trifluoromethanesulfonate with MolForge

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Related Compounds

(2,2-dimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl) trifluoromethanesulfonate
CID 72815896
[(3aR,5R,6aS)-5-(dideuteriomethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] trifluoromethanesulfonate
CID 91148888
[(3R,4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate
CID 10939097
[(3aR,4R,7R,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] methanesulfonate
CID 11122112
[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(trifluoromethylsulfonyloxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl trifluoromethanesulfonate
CID 56649707
[(2S,3S,4aR,5R,7S,8S,8aS)-2,3,7-trimethoxy-2,3,5-trimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl] trifluoromethanesulfonate
CID 101086702
(3aR,4S,7S,7aR)-7-hydroxy-2,2,4,7-tetramethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one
CID 139081909
[(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,4aR,7R,7aR)-2,2-dimethyl-6-oxo-7-propan-2-yloxy-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine-4-carbaldehyde
CID 58120464
7-methoxy-2,2-dimethyl-6-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine-4-carbaldehyde
CID 22086373
(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl trifluoromethanesulfonate
CID 12687187

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,7S,7aR)-2,2,4-trimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] trifluoromethanesulfonate?
The IUPAC name of [(3aR,4S,7S,7aR)-2,2,4-trimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] trifluoromethanesulfonate (CID 11209822) is [(3aR,4S,7S,7aR)-2,2,4-trimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(3aR,4S,7S,7aR)-2,2,4-trimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] trifluoromethanesulfonate?
The canonical SMILES for [(3aR,4S,7S,7aR)-2,2,4-trimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] trifluoromethanesulfonate is C[C@@H]1OC(=O)[C@@H](OS(=O)(=O)C(F)(F)F)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of [(3aR,4S,7S,7aR)-2,2,4-trimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] trifluoromethanesulfonate?
The InChIKey is YTGPJFFDXAPGGZ-WNJXEPBRSA-N. The full InChI is InChI=1S/C10H13F3O7S/c1-4-5-6(19-9(2,3)18-5)7(8(14)17-4)20-21(15,16)10(11,12)13/h4-7H,1-3H3/t4-,5+,6+,7-/m0/s1.
What are the key properties of [(3aR,4S,7S,7aR)-2,2,4-trimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] trifluoromethanesulfonate?
[(3aR,4S,7S,7aR)-2,2,4-trimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] trifluoromethanesulfonate has a molecular weight of 334.27 g/mol, XLogP of 0.69, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,7S,7aR)-2,2,4-trimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] trifluoromethanesulfonate is sourced from PubChem (CID 11209822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).