[(4R,4aS,7R,7aR)-4-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-6-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate

C11H15F3O9S — CID 11794143

IUPAC[(4R,4aS,7R,7aR)-4-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-6-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate
SMILESCC1(C)O[C@@H]2[C@@H](OC(=O)[C@@H]2OS(=O)(=O)C(F)(F)F)[C@@H]([C@H](O)CO)O1
InChIInChI=1S/C11H15F3O9S/c1-10(2)21-5(4(16)3-15)6-7(22-10)8(9(17)20-6)23-24(18,19)11(12,13)14/h4-8,15-16H,3H2,1-2H3/t4-,5-,6+,7-,8-/m1/s1
InChIKeyOCVLCVUJXHGORG-JAJWTYFOSA-N
MW380.29 g/mol
LogP-0.98
Rot. Bonds4

About [(4R,4aS,7R,7aR)-4-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-6-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate

[(4R,4aS,7R,7aR)-4-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-6-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate (PubChem CID 11794143) has the molecular formula C11H15F3O9S and a molecular weight of 380.29 g/mol. Its IUPAC name is [(4R,4aS,7R,7aR)-4-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-6-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(4R,4aS,7R,7aR)-4-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-6-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate
PubChem CID11794143
Molecular FormulaC11H15F3O9S
Molecular Weight380.29 g/mol
Exact Mass380.04
IUPAC Name[(4R,4aS,7R,7aR)-4-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-6-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate
SMILESCC1(C)O[C@@H]2[C@@H](OC(=O)[C@@H]2OS(=O)(=O)C(F)(F)F)[C@@H]([C@H](O)CO)O1
InChIInChI=1S/C11H15F3O9S/c1-10(2)21-5(4(16)3-15)6-7(22-10)8(9(17)20-6)23-24(18,19)11(12,13)14/h4-8,15-16H,3H2,1-2H3/t4-,5-,6+,7-,8-/m1/s1
InChIKeyOCVLCVUJXHGORG-JAJWTYFOSA-N
XLogP-0.98
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.29
LogP ≤ 5-0.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(4R,4aS,7R,7aR)-4-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-6-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,7R,7aR)-4-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-6-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate?
The IUPAC name of [(4R,4aS,7R,7aR)-4-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-6-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate (CID 11794143) is [(4R,4aS,7R,7aR)-4-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-6-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(4R,4aS,7R,7aR)-4-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-6-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate?
The canonical SMILES for [(4R,4aS,7R,7aR)-4-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-6-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate is CC1(C)O[C@@H]2[C@@H](OC(=O)[C@@H]2OS(=O)(=O)C(F)(F)F)[C@@H]([C@H](O)CO)O1.
What is the InChIKey of [(4R,4aS,7R,7aR)-4-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-6-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate?
The InChIKey is OCVLCVUJXHGORG-JAJWTYFOSA-N. The full InChI is InChI=1S/C11H15F3O9S/c1-10(2)21-5(4(16)3-15)6-7(22-10)8(9(17)20-6)23-24(18,19)11(12,13)14/h4-8,15-16H,3H2,1-2H3/t4-,5-,6+,7-,8-/m1/s1.
What are the key properties of [(4R,4aS,7R,7aR)-4-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-6-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate?
[(4R,4aS,7R,7aR)-4-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-6-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate has a molecular weight of 380.29 g/mol, XLogP of -0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aS,7R,7aR)-4-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-6-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate is sourced from PubChem (CID 11794143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).