[(2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-2-methyl-3-oxopropyl] hydrogen sulfate

C9H15FO7S — CID 89090352

IUPAC[(2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-2-methyl-3-oxopropyl] hydrogen sulfate
SMILESCC1(C)OC[C@H](C(OS(=O)(=O)O)[C@@](C)(F)C=O)O1
InChIInChI=1S/C9H15FO7S/c1-8(2)15-4-6(16-8)7(9(3,10)5-11)17-18(12,13)14/h5-7H,4H2,1-3H3,(H,12,13,14)/t6-,7?,9+/m1/s1
InChIKeyJEIOMIWRLLLMMW-YUTBPMSOSA-N
MW286.28 g/mol
LogP0.25
Rot. Bonds5

About [(2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-2-methyl-3-oxopropyl] hydrogen sulfate

[(2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-2-methyl-3-oxopropyl] hydrogen sulfate (PubChem CID 89090352) has the molecular formula C9H15FO7S and a molecular weight of 286.28 g/mol. Its IUPAC name is [(2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-2-methyl-3-oxopropyl] hydrogen sulfate.

Molecular Properties

Compound Name[(2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-2-methyl-3-oxopropyl] hydrogen sulfate
PubChem CID89090352
Molecular FormulaC9H15FO7S
Molecular Weight286.28 g/mol
Exact Mass286.05
IUPAC Name[(2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-2-methyl-3-oxopropyl] hydrogen sulfate
SMILESCC1(C)OC[C@H](C(OS(=O)(=O)O)[C@@](C)(F)C=O)O1
InChIInChI=1S/C9H15FO7S/c1-8(2)15-4-6(16-8)7(9(3,10)5-11)17-18(12,13)14/h5-7H,4H2,1-3H3,(H,12,13,14)/t6-,7?,9+/m1/s1
InChIKeyJEIOMIWRLLLMMW-YUTBPMSOSA-N
XLogP0.25
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-2-methyl-3-oxopropyl] hydrogen sulfate with MolForge

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Related Compounds

2-bromo-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methoxy-2-methylpropanal
CID 87070192
1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethanesulfonic acid
CID 87931342
(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethanesulfonic acid
CID 123663147
[1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluorobut-3-enyl] prop-2-enoate
CID 91987947
(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetaldehyde
CID 129075073
(1S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 122451653
(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyacetaldehyde
CID 10986767
3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-2-methylpropanal
CID 12641543
3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxypropanoic acid
CID 70971511
ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-pentoxypropanoate
CID 69136594
S-tert-butyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxypropanethioate
CID 134990555
(2,2-dimethyl-1,3-dioxolan-4-yl)-(2,2,2-trifluoroethoxy)methanol
CID 173017765

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-2-methyl-3-oxopropyl] hydrogen sulfate?
The IUPAC name of [(2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-2-methyl-3-oxopropyl] hydrogen sulfate (CID 89090352) is [(2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-2-methyl-3-oxopropyl] hydrogen sulfate.
What is the SMILES notation for [(2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-2-methyl-3-oxopropyl] hydrogen sulfate?
The canonical SMILES for [(2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-2-methyl-3-oxopropyl] hydrogen sulfate is CC1(C)OC[C@H](C(OS(=O)(=O)O)[C@@](C)(F)C=O)O1.
What is the InChIKey of [(2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-2-methyl-3-oxopropyl] hydrogen sulfate?
The InChIKey is JEIOMIWRLLLMMW-YUTBPMSOSA-N. The full InChI is InChI=1S/C9H15FO7S/c1-8(2)15-4-6(16-8)7(9(3,10)5-11)17-18(12,13)14/h5-7H,4H2,1-3H3,(H,12,13,14)/t6-,7?,9+/m1/s1.
What are the key properties of [(2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-2-methyl-3-oxopropyl] hydrogen sulfate?
[(2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-2-methyl-3-oxopropyl] hydrogen sulfate has a molecular weight of 286.28 g/mol, XLogP of 0.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-2-methyl-3-oxopropyl] hydrogen sulfate is sourced from PubChem (CID 89090352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).