[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] trifluoromethanesulfonate

C13H19F3O8S — CID 10894471

IUPAC[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] trifluoromethanesulfonate
SMILESCC1(C)O[C@H]2O[C@@H]([C@H]3COC(C)(C)O3)[C@@H](OS(=O)(=O)C(F)(F)F)[C@H]2O1
InChIInChI=1S/C13H19F3O8S/c1-11(2)19-5-6(21-11)7-8(24-25(17,18)13(14,15)16)9-10(20-7)23-12(3,4)22-9/h6-10H,5H2,1-4H3/t6-,7+,8-,9-,10-/m1/s1
InChIKeyVVOYXQBDMGGDJZ-JDDHQFAOSA-N
MW392.35 g/mol
LogP1.25
Rot. Bonds3

About [(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] trifluoromethanesulfonate

[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] trifluoromethanesulfonate (PubChem CID 10894471) has the molecular formula C13H19F3O8S and a molecular weight of 392.35 g/mol. Its IUPAC name is [(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] trifluoromethanesulfonate
PubChem CID10894471
Molecular FormulaC13H19F3O8S
Molecular Weight392.35 g/mol
Exact Mass392.08
IUPAC Name[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] trifluoromethanesulfonate
SMILESCC1(C)O[C@H]2O[C@@H]([C@H]3COC(C)(C)O3)[C@@H](OS(=O)(=O)C(F)(F)F)[C@H]2O1
InChIInChI=1S/C13H19F3O8S/c1-11(2)19-5-6(21-11)7-8(24-25(17,18)13(14,15)16)9-10(20-7)23-12(3,4)22-9/h6-10H,5H2,1-4H3/t6-,7+,8-,9-,10-/m1/s1
InChIKeyVVOYXQBDMGGDJZ-JDDHQFAOSA-N
XLogP1.25
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.35
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] trifluoromethanesulfonate?
The IUPAC name of [(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] trifluoromethanesulfonate (CID 10894471) is [(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] trifluoromethanesulfonate?
The canonical SMILES for [(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] trifluoromethanesulfonate is CC1(C)O[C@H]2O[C@@H]([C@H]3COC(C)(C)O3)[C@@H](OS(=O)(=O)C(F)(F)F)[C@H]2O1.
What is the InChIKey of [(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] trifluoromethanesulfonate?
The InChIKey is VVOYXQBDMGGDJZ-JDDHQFAOSA-N. The full InChI is InChI=1S/C13H19F3O8S/c1-11(2)19-5-6(21-11)7-8(24-25(17,18)13(14,15)16)9-10(20-7)23-12(3,4)22-9/h6-10H,5H2,1-4H3/t6-,7+,8-,9-,10-/m1/s1.
What are the key properties of [(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] trifluoromethanesulfonate?
[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] trifluoromethanesulfonate has a molecular weight of 392.35 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] trifluoromethanesulfonate is sourced from PubChem (CID 10894471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).