1-O-[2-(2,3-dihydroxy-4-oxocyclopent-2-en-1-yl)-2-hydroxyethyl] 4-O-fluoro butanedioate

C11H13FO8 — CID 142856537

IUPAC1-O-[2-(2,3-dihydroxy-4-oxocyclopent-2-en-1-yl)-2-hydroxyethyl] 4-O-fluoro butanedioate
SMILESO=C(CCC(=O)OCC(O)C1CC(=O)C(O)=C1O)OF
InChIInChI=1S/C11H13FO8/c12-20-9(16)2-1-8(15)19-4-7(14)5-3-6(13)11(18)10(5)17/h5,7,14,17-18H,1-4H2
InChIKeyRKKAQMISHCISKI-UHFFFAOYSA-N
MW292.22 g/mol
LogP0.01
Rot. Bonds6

About 1-O-[2-(2,3-dihydroxy-4-oxocyclopent-2-en-1-yl)-2-hydroxyethyl] 4-O-fluoro butanedioate

1-O-[2-(2,3-dihydroxy-4-oxocyclopent-2-en-1-yl)-2-hydroxyethyl] 4-O-fluoro butanedioate (PubChem CID 142856537) has the molecular formula C11H13FO8 and a molecular weight of 292.22 g/mol. Its IUPAC name is 1-O-[2-(2,3-dihydroxy-4-oxocyclopent-2-en-1-yl)-2-hydroxyethyl] 4-O-fluoro butanedioate.

Molecular Properties

Compound Name1-O-[2-(2,3-dihydroxy-4-oxocyclopent-2-en-1-yl)-2-hydroxyethyl] 4-O-fluoro butanedioate
PubChem CID142856537
Molecular FormulaC11H13FO8
Molecular Weight292.22 g/mol
Exact Mass292.06
IUPAC Name1-O-[2-(2,3-dihydroxy-4-oxocyclopent-2-en-1-yl)-2-hydroxyethyl] 4-O-fluoro butanedioate
SMILESO=C(CCC(=O)OCC(O)C1CC(=O)C(O)=C1O)OF
InChIInChI=1S/C11H13FO8/c12-20-9(16)2-1-8(15)19-4-7(14)5-3-6(13)11(18)10(5)17/h5,7,14,17-18H,1-4H2
InChIKeyRKKAQMISHCISKI-UHFFFAOYSA-N
XLogP0.01
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.22
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(2,3-dihydroxy-4-oxocyclopent-2-en-1-yl)-2-hydroxyethyl] 4-O-fluoro butanedioate?
The IUPAC name of 1-O-[2-(2,3-dihydroxy-4-oxocyclopent-2-en-1-yl)-2-hydroxyethyl] 4-O-fluoro butanedioate (CID 142856537) is 1-O-[2-(2,3-dihydroxy-4-oxocyclopent-2-en-1-yl)-2-hydroxyethyl] 4-O-fluoro butanedioate.
What is the SMILES notation for 1-O-[2-(2,3-dihydroxy-4-oxocyclopent-2-en-1-yl)-2-hydroxyethyl] 4-O-fluoro butanedioate?
The canonical SMILES for 1-O-[2-(2,3-dihydroxy-4-oxocyclopent-2-en-1-yl)-2-hydroxyethyl] 4-O-fluoro butanedioate is O=C(CCC(=O)OCC(O)C1CC(=O)C(O)=C1O)OF.
What is the InChIKey of 1-O-[2-(2,3-dihydroxy-4-oxocyclopent-2-en-1-yl)-2-hydroxyethyl] 4-O-fluoro butanedioate?
The InChIKey is RKKAQMISHCISKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO8/c12-20-9(16)2-1-8(15)19-4-7(14)5-3-6(13)11(18)10(5)17/h5,7,14,17-18H,1-4H2.
What are the key properties of 1-O-[2-(2,3-dihydroxy-4-oxocyclopent-2-en-1-yl)-2-hydroxyethyl] 4-O-fluoro butanedioate?
1-O-[2-(2,3-dihydroxy-4-oxocyclopent-2-en-1-yl)-2-hydroxyethyl] 4-O-fluoro butanedioate has a molecular weight of 292.22 g/mol, XLogP of 0.01, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-(2,3-dihydroxy-4-oxocyclopent-2-en-1-yl)-2-hydroxyethyl] 4-O-fluoro butanedioate is sourced from PubChem (CID 142856537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).