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

C14H21F3O9S — CID 10788344

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

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

methyl (4R,5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(trifluoromethylsulfonyloxy)methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate (PubChem CID 10788344) has the molecular formula C14H21F3O9S and a molecular weight of 422.37 g/mol. Its IUPAC name is methyl (4R,5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(trifluoromethylsulfonyloxy)methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(trifluoromethylsulfonyloxy)methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
PubChem CID10788344
Molecular FormulaC14H21F3O9S
Molecular Weight422.37 g/mol
Exact Mass422.09
IUPAC Namemethyl (4R,5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(trifluoromethylsulfonyloxy)methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)[C@@H]1OC(C)(C)O[C@H]1[C@@H](OS(=O)(=O)C(F)(F)F)[C@H]1COC(C)(C)O1
InChIInChI=1S/C14H21F3O9S/c1-12(2)22-6-7(23-12)8(26-27(19,20)14(15,16)17)9-10(11(18)21-5)25-13(3,4)24-9/h7-10H,6H2,1-5H3/t7-,8+,9+,10-/m1/s1
InChIKeyMVVZDRTTWPSDDH-XFWSIPNHSA-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 (4R,5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(trifluoromethylsulfonyloxy)methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate with MolForge

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Related Compounds

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CID 20111997
[(3aR,4R,7S,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 14654075
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CID 134831447
(4R,4'S,5S,5'R)-dimethyl 2,2,2',2'-tetramethyl-[4,4'-bi(1,3-dioxolane)]-5,5'-dicarboxylate
CID 68548147
methyl (2R)-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 14057500
[(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
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
(4R,5S)-5-[(4R,5R)-2-(difluoromethyl)-2-(fluoromethyl)-5-(hydroxymethyl)-1,3-dioxolan-4-yl]-4-hydroxy-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 70617990
Methyl 2-(6-butoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-(trifluoromethylsulfonyloxy)acetate
CID 89347742
2-[(4,4-Dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate
CID 140639447
2-[(2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl)methoxy]-1,1-difluoro-2-oxoethanesulfonate
CID 140639461
Methyl 4-(2-methyl-1,3-dioxolan-2-yl)-2-(trifluoromethylsulfonyloxy)butanoate
CID 10544808

Frequently Asked Questions

What is the IUPAC name of methyl (4R,5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(trifluoromethylsulfonyloxy)methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of methyl (4R,5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(trifluoromethylsulfonyloxy)methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate (CID 10788344) is methyl (4R,5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(trifluoromethylsulfonyloxy)methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for methyl (4R,5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(trifluoromethylsulfonyloxy)methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for methyl (4R,5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(trifluoromethylsulfonyloxy)methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate is COC(=O)[C@@H]1OC(C)(C)O[C@H]1[C@@H](OS(=O)(=O)C(F)(F)F)[C@H]1COC(C)(C)O1.
What is the InChIKey of methyl (4R,5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(trifluoromethylsulfonyloxy)methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The InChIKey is MVVZDRTTWPSDDH-XFWSIPNHSA-N. The full InChI is InChI=1S/C14H21F3O9S/c1-12(2)22-6-7(23-12)8(26-27(19,20)14(15,16)17)9-10(11(18)21-5)25-13(3,4)24-9/h7-10H,6H2,1-5H3/t7-,8+,9+,10-/m1/s1.
What are the key properties of methyl (4R,5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(trifluoromethylsulfonyloxy)methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
methyl (4R,5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(trifluoromethylsulfonyloxy)methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate 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 (4R,5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(trifluoromethylsulfonyloxy)methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 10788344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).