methyl (2S)-2-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethylsulfonyloxy)acetate

C14H21F3O9S — CID 59624029

IUPACmethyl (2S)-2-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethylsulfonyloxy)acetate
SMILESCOC(=O)[C@@H](OS(=O)(=O)C(F)(F)F)[C@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C14H21F3O9S/c1-12(2)22-6-7(23-12)8-9(25-13(3,4)24-8)10(11(18)21-5)26-27(19,20)14(15,16)17/h7-10H,6H2,1-5H3/t7-,8-,9+,10+/m1/s1
InChIKeyTYDPWDADMOHMEO-IMSYWVGJSA-N
MW422.37 g/mol
LogP1.07
Rot. Bonds5

About methyl (2S)-2-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethylsulfonyloxy)acetate

methyl (2S)-2-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethylsulfonyloxy)acetate (PubChem CID 59624029) has the molecular formula C14H21F3O9S and a molecular weight of 422.37 g/mol. Its IUPAC name is methyl (2S)-2-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethylsulfonyloxy)acetate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethylsulfonyloxy)acetate
PubChem CID59624029
Molecular FormulaC14H21F3O9S
Molecular Weight422.37 g/mol
Exact Mass422.09
IUPAC Namemethyl (2S)-2-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethylsulfonyloxy)acetate
SMILESCOC(=O)[C@@H](OS(=O)(=O)C(F)(F)F)[C@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C14H21F3O9S/c1-12(2)22-6-7(23-12)8-9(25-13(3,4)24-8)10(11(18)21-5)26-27(19,20)14(15,16)17/h7-10H,6H2,1-5H3/t7-,8-,9+,10+/m1/s1
InChIKeyTYDPWDADMOHMEO-IMSYWVGJSA-N
XLogP1.07
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.37
LogP ≤ 51.07
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 methyl (2S)-2-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethylsulfonyloxy)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethylsulfonyloxy)acetate?
The IUPAC name of methyl (2S)-2-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethylsulfonyloxy)acetate (CID 59624029) is methyl (2S)-2-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethylsulfonyloxy)acetate.
What is the SMILES notation for methyl (2S)-2-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethylsulfonyloxy)acetate?
The canonical SMILES for methyl (2S)-2-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethylsulfonyloxy)acetate is COC(=O)[C@@H](OS(=O)(=O)C(F)(F)F)[C@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of methyl (2S)-2-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethylsulfonyloxy)acetate?
The InChIKey is TYDPWDADMOHMEO-IMSYWVGJSA-N. The full InChI is InChI=1S/C14H21F3O9S/c1-12(2)22-6-7(23-12)8-9(25-13(3,4)24-8)10(11(18)21-5)26-27(19,20)14(15,16)17/h7-10H,6H2,1-5H3/t7-,8-,9+,10+/m1/s1.
What are the key properties of methyl (2S)-2-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethylsulfonyloxy)acetate?
methyl (2S)-2-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethylsulfonyloxy)acetate has a molecular weight of 422.37 g/mol, XLogP of 1.07, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethylsulfonyloxy)acetate is sourced from PubChem (CID 59624029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).