ethyl (2R,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-2-methyl-3-sulfooxypropanoate

C11H19FO8S — CID 59227130

IUPACethyl (2R,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-2-methyl-3-sulfooxypropanoate
SMILESCCOC(=O)[C@](C)(F)[C@H](OS(=O)(=O)O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C11H19FO8S/c1-5-17-9(13)11(4,12)8(20-21(14,15)16)7-6-18-10(2,3)19-7/h7-8H,5-6H2,1-4H3,(H,14,15,16)/t7-,8-,11-/m1/s1
InChIKeyXRFULEACXKRTDI-SOCHQFKDSA-N
MW330.33 g/mol
LogP0.62
Rot. Bonds6

About ethyl (2R,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-2-methyl-3-sulfooxypropanoate

ethyl (2R,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-2-methyl-3-sulfooxypropanoate (PubChem CID 59227130) has the molecular formula C11H19FO8S and a molecular weight of 330.33 g/mol. Its IUPAC name is ethyl (2R,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-2-methyl-3-sulfooxypropanoate.

Molecular Properties

Compound Nameethyl (2R,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-2-methyl-3-sulfooxypropanoate
PubChem CID59227130
Molecular FormulaC11H19FO8S
Molecular Weight330.33 g/mol
Exact Mass330.08
IUPAC Nameethyl (2R,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-2-methyl-3-sulfooxypropanoate
SMILESCCOC(=O)[C@](C)(F)[C@H](OS(=O)(=O)O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C11H19FO8S/c1-5-17-9(13)11(4,12)8(20-21(14,15)16)7-6-18-10(2,3)19-7/h7-8H,5-6H2,1-4H3,(H,14,15,16)/t7-,8-,11-/m1/s1
InChIKeyXRFULEACXKRTDI-SOCHQFKDSA-N
XLogP0.62
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-2-methyl-3-sulfooxypropanoate?
The IUPAC name of ethyl (2R,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-2-methyl-3-sulfooxypropanoate (CID 59227130) is ethyl (2R,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-2-methyl-3-sulfooxypropanoate.
What is the SMILES notation for ethyl (2R,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-2-methyl-3-sulfooxypropanoate?
The canonical SMILES for ethyl (2R,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-2-methyl-3-sulfooxypropanoate is CCOC(=O)[C@](C)(F)[C@H](OS(=O)(=O)O)[C@H]1COC(C)(C)O1.
What is the InChIKey of ethyl (2R,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-2-methyl-3-sulfooxypropanoate?
The InChIKey is XRFULEACXKRTDI-SOCHQFKDSA-N. The full InChI is InChI=1S/C11H19FO8S/c1-5-17-9(13)11(4,12)8(20-21(14,15)16)7-6-18-10(2,3)19-7/h7-8H,5-6H2,1-4H3,(H,14,15,16)/t7-,8-,11-/m1/s1.
What are the key properties of ethyl (2R,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-2-methyl-3-sulfooxypropanoate?
ethyl (2R,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-2-methyl-3-sulfooxypropanoate has a molecular weight of 330.33 g/mol, XLogP of 0.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-2-methyl-3-sulfooxypropanoate is sourced from PubChem (CID 59227130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).