[(3aR,4R,7R,7aS)-4-[(4S)-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] trifluoromethanesulfonate

C14H19F3O9S — CID 14654074

IUPAC[(3aR,4R,7R,7aS)-4-[(4S)-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] trifluoromethanesulfonate
SMILESCC1(C)O[C@H]2[C@@H]([C@@H]3COC(C)(C)O3)OC(=O)[C@H](OS(=O)(=O)C(F)(F)F)[C@H]2O1
InChIInChI=1S/C14H19F3O9S/c1-12(2)21-5-6(23-12)7-8-9(25-13(3,4)24-8)10(11(18)22-7)26-27(19,20)14(15,16)17/h6-10H,5H2,1-4H3/t6-,7+,8-,9-,10+/m0/s1
InChIKeyTWDRZYZFLITFQS-CVPUBMOQSA-N
MW420.36 g/mol
LogP0.82
Rot. Bonds3

About [(3aR,4R,7R,7aS)-4-[(4S)-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] trifluoromethanesulfonate

[(3aR,4R,7R,7aS)-4-[(4S)-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] trifluoromethanesulfonate (PubChem CID 14654074) has the molecular formula C14H19F3O9S and a molecular weight of 420.36 g/mol. Its IUPAC name is [(3aR,4R,7R,7aS)-4-[(4S)-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] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3aR,4R,7R,7aS)-4-[(4S)-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] trifluoromethanesulfonate
PubChem CID14654074
Molecular FormulaC14H19F3O9S
Molecular Weight420.36 g/mol
Exact Mass420.07
IUPAC Name[(3aR,4R,7R,7aS)-4-[(4S)-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] trifluoromethanesulfonate
SMILESCC1(C)O[C@H]2[C@@H]([C@@H]3COC(C)(C)O3)OC(=O)[C@H](OS(=O)(=O)C(F)(F)F)[C@H]2O1
InChIInChI=1S/C14H19F3O9S/c1-12(2)21-5-6(23-12)7-8-9(25-13(3,4)24-8)10(11(18)22-7)26-27(19,20)14(15,16)17/h6-10H,5H2,1-4H3/t6-,7+,8-,9-,10+/m0/s1
InChIKeyTWDRZYZFLITFQS-CVPUBMOQSA-N
XLogP0.82
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.36
LogP ≤ 50.82
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 [(3aR,4R,7R,7aS)-4-[(4S)-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] trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,7R,7aS)-4-[(4S)-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] trifluoromethanesulfonate?
The IUPAC name of [(3aR,4R,7R,7aS)-4-[(4S)-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] trifluoromethanesulfonate (CID 14654074) is [(3aR,4R,7R,7aS)-4-[(4S)-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] trifluoromethanesulfonate.
What is the SMILES notation for [(3aR,4R,7R,7aS)-4-[(4S)-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] trifluoromethanesulfonate?
The canonical SMILES for [(3aR,4R,7R,7aS)-4-[(4S)-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] trifluoromethanesulfonate is CC1(C)O[C@H]2[C@@H]([C@@H]3COC(C)(C)O3)OC(=O)[C@H](OS(=O)(=O)C(F)(F)F)[C@H]2O1.
What is the InChIKey of [(3aR,4R,7R,7aS)-4-[(4S)-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] trifluoromethanesulfonate?
The InChIKey is TWDRZYZFLITFQS-CVPUBMOQSA-N. The full InChI is InChI=1S/C14H19F3O9S/c1-12(2)21-5-6(23-12)7-8-9(25-13(3,4)24-8)10(11(18)22-7)26-27(19,20)14(15,16)17/h6-10H,5H2,1-4H3/t6-,7+,8-,9-,10+/m0/s1.
What are the key properties of [(3aR,4R,7R,7aS)-4-[(4S)-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] trifluoromethanesulfonate?
[(3aR,4R,7R,7aS)-4-[(4S)-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] trifluoromethanesulfonate has a molecular weight of 420.36 g/mol, XLogP of 0.82, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,7R,7aS)-4-[(4S)-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] trifluoromethanesulfonate is sourced from PubChem (CID 14654074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).