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

C11H13IO8 — CID 143421873

IUPAC1-O-[2-(2,3-dihydroxy-4-oxocyclopent-2-en-1-yl)-2-hydroxyethyl] 4-O-iodo butanedioate
SMILESO=C(CCC(=O)OCC(O)C1CC(=O)C(O)=C1O)OI
InChIInChI=1S/C11H13IO8/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
InChIKeyKWFCQEJVJRNGKW-UHFFFAOYSA-N
MW400.12 g/mol
LogP0.48
Rot. Bonds6

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

1-O-[2-(2,3-dihydroxy-4-oxocyclopent-2-en-1-yl)-2-hydroxyethyl] 4-O-iodo butanedioate (PubChem CID 143421873) has the molecular formula C11H13IO8 and a molecular weight of 400.12 g/mol. Its IUPAC name is 1-O-[2-(2,3-dihydroxy-4-oxocyclopent-2-en-1-yl)-2-hydroxyethyl] 4-O-iodo butanedioate.

Molecular Properties

Compound Name1-O-[2-(2,3-dihydroxy-4-oxocyclopent-2-en-1-yl)-2-hydroxyethyl] 4-O-iodo butanedioate
PubChem CID143421873
Molecular FormulaC11H13IO8
Molecular Weight400.12 g/mol
Exact Mass399.97
IUPAC Name1-O-[2-(2,3-dihydroxy-4-oxocyclopent-2-en-1-yl)-2-hydroxyethyl] 4-O-iodo butanedioate
SMILESO=C(CCC(=O)OCC(O)C1CC(=O)C(O)=C1O)OI
InChIInChI=1S/C11H13IO8/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
InChIKeyKWFCQEJVJRNGKW-UHFFFAOYSA-N
XLogP0.48
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.12
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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-iodo butanedioate?
The IUPAC name of 1-O-[2-(2,3-dihydroxy-4-oxocyclopent-2-en-1-yl)-2-hydroxyethyl] 4-O-iodo butanedioate (CID 143421873) is 1-O-[2-(2,3-dihydroxy-4-oxocyclopent-2-en-1-yl)-2-hydroxyethyl] 4-O-iodo butanedioate.
What is the SMILES notation for 1-O-[2-(2,3-dihydroxy-4-oxocyclopent-2-en-1-yl)-2-hydroxyethyl] 4-O-iodo butanedioate?
The canonical SMILES for 1-O-[2-(2,3-dihydroxy-4-oxocyclopent-2-en-1-yl)-2-hydroxyethyl] 4-O-iodo butanedioate is O=C(CCC(=O)OCC(O)C1CC(=O)C(O)=C1O)OI.
What is the InChIKey of 1-O-[2-(2,3-dihydroxy-4-oxocyclopent-2-en-1-yl)-2-hydroxyethyl] 4-O-iodo butanedioate?
The InChIKey is KWFCQEJVJRNGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IO8/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-iodo butanedioate?
1-O-[2-(2,3-dihydroxy-4-oxocyclopent-2-en-1-yl)-2-hydroxyethyl] 4-O-iodo butanedioate has a molecular weight of 400.12 g/mol, XLogP of 0.48, 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-iodo butanedioate is sourced from PubChem (CID 143421873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).