(2-fluoro-3-hydroxy-1,3-dimethoxypentyl) 2-ethoxy-2-fluoro-3-hydroxypropanoate

C12H22F2O7 — CID 175973368

IUPAC(2-fluoro-3-hydroxy-1,3-dimethoxypentyl) 2-ethoxy-2-fluoro-3-hydroxypropanoate
SMILESCCOC(F)(CO)C(=O)OC(OC)C(F)C(O)(CC)OC
InChIInChI=1S/C12H22F2O7/c1-5-12(17,19-4)8(13)9(18-3)21-10(16)11(14,7-15)20-6-2/h8-9,15,17H,5-7H2,1-4H3
InChIKeyPZEYKSJUGWGHOX-UHFFFAOYSA-N
MW316.30 g/mol
LogP0.28
Rot. Bonds10

About (2-fluoro-3-hydroxy-1,3-dimethoxypentyl) 2-ethoxy-2-fluoro-3-hydroxypropanoate

(2-fluoro-3-hydroxy-1,3-dimethoxypentyl) 2-ethoxy-2-fluoro-3-hydroxypropanoate (PubChem CID 175973368) has the molecular formula C12H22F2O7 and a molecular weight of 316.30 g/mol. Its IUPAC name is (2-fluoro-3-hydroxy-1,3-dimethoxypentyl) 2-ethoxy-2-fluoro-3-hydroxypropanoate.

Molecular Properties

Compound Name(2-fluoro-3-hydroxy-1,3-dimethoxypentyl) 2-ethoxy-2-fluoro-3-hydroxypropanoate
PubChem CID175973368
Molecular FormulaC12H22F2O7
Molecular Weight316.30 g/mol
Exact Mass316.13
IUPAC Name(2-fluoro-3-hydroxy-1,3-dimethoxypentyl) 2-ethoxy-2-fluoro-3-hydroxypropanoate
SMILESCCOC(F)(CO)C(=O)OC(OC)C(F)C(O)(CC)OC
InChIInChI=1S/C12H22F2O7/c1-5-12(17,19-4)8(13)9(18-3)21-10(16)11(14,7-15)20-6-2/h8-9,15,17H,5-7H2,1-4H3
InChIKeyPZEYKSJUGWGHOX-UHFFFAOYSA-N
XLogP0.28
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-fluoro-3-hydroxy-1,3-dimethoxypentyl) 2-ethoxy-2-fluoro-3-hydroxypropanoate?
The IUPAC name of (2-fluoro-3-hydroxy-1,3-dimethoxypentyl) 2-ethoxy-2-fluoro-3-hydroxypropanoate (CID 175973368) is (2-fluoro-3-hydroxy-1,3-dimethoxypentyl) 2-ethoxy-2-fluoro-3-hydroxypropanoate.
What is the SMILES notation for (2-fluoro-3-hydroxy-1,3-dimethoxypentyl) 2-ethoxy-2-fluoro-3-hydroxypropanoate?
The canonical SMILES for (2-fluoro-3-hydroxy-1,3-dimethoxypentyl) 2-ethoxy-2-fluoro-3-hydroxypropanoate is CCOC(F)(CO)C(=O)OC(OC)C(F)C(O)(CC)OC.
What is the InChIKey of (2-fluoro-3-hydroxy-1,3-dimethoxypentyl) 2-ethoxy-2-fluoro-3-hydroxypropanoate?
The InChIKey is PZEYKSJUGWGHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F2O7/c1-5-12(17,19-4)8(13)9(18-3)21-10(16)11(14,7-15)20-6-2/h8-9,15,17H,5-7H2,1-4H3.
What are the key properties of (2-fluoro-3-hydroxy-1,3-dimethoxypentyl) 2-ethoxy-2-fluoro-3-hydroxypropanoate?
(2-fluoro-3-hydroxy-1,3-dimethoxypentyl) 2-ethoxy-2-fluoro-3-hydroxypropanoate has a molecular weight of 316.30 g/mol, XLogP of 0.28, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-3-hydroxy-1,3-dimethoxypentyl) 2-ethoxy-2-fluoro-3-hydroxypropanoate is sourced from PubChem (CID 175973368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).