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

C12H16O8 — CID 118500720

IUPAC4-O-[2-(2,3-dihydroxy-4-oxocyclopent-2-en-1-yl)-2-hydroxyethyl] 1-O-methyl butanedioate
SMILESCOC(=O)CCC(=O)OCC(O)C1CC(=O)C(O)=C1O
InChIInChI=1S/C12H16O8/c1-19-9(15)2-3-10(16)20-5-8(14)6-4-7(13)12(18)11(6)17/h6,8,14,17-18H,2-5H2,1H3
InChIKeyCBSNGGWPQBOVIF-UHFFFAOYSA-N
MW288.25 g/mol
LogP-0.24
Rot. Bonds6

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

4-O-[2-(2,3-dihydroxy-4-oxocyclopent-2-en-1-yl)-2-hydroxyethyl] 1-O-methyl butanedioate (PubChem CID 118500720) has the molecular formula C12H16O8 and a molecular weight of 288.25 g/mol. Its IUPAC name is 4-O-[2-(2,3-dihydroxy-4-oxocyclopent-2-en-1-yl)-2-hydroxyethyl] 1-O-methyl butanedioate.

Molecular Properties

Compound Name4-O-[2-(2,3-dihydroxy-4-oxocyclopent-2-en-1-yl)-2-hydroxyethyl] 1-O-methyl butanedioate
PubChem CID118500720
Molecular FormulaC12H16O8
Molecular Weight288.25 g/mol
Exact Mass288.08
IUPAC Name4-O-[2-(2,3-dihydroxy-4-oxocyclopent-2-en-1-yl)-2-hydroxyethyl] 1-O-methyl butanedioate
SMILESCOC(=O)CCC(=O)OCC(O)C1CC(=O)C(O)=C1O
InChIInChI=1S/C12H16O8/c1-19-9(15)2-3-10(16)20-5-8(14)6-4-7(13)12(18)11(6)17/h6,8,14,17-18H,2-5H2,1H3
InChIKeyCBSNGGWPQBOVIF-UHFFFAOYSA-N
XLogP-0.24
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(2,3-dihydroxy-4-oxocyclopent-2-en-1-yl)-2-hydroxyethyl] 1-O-methyl butanedioate?
The IUPAC name of 4-O-[2-(2,3-dihydroxy-4-oxocyclopent-2-en-1-yl)-2-hydroxyethyl] 1-O-methyl butanedioate (CID 118500720) is 4-O-[2-(2,3-dihydroxy-4-oxocyclopent-2-en-1-yl)-2-hydroxyethyl] 1-O-methyl butanedioate.
What is the SMILES notation for 4-O-[2-(2,3-dihydroxy-4-oxocyclopent-2-en-1-yl)-2-hydroxyethyl] 1-O-methyl butanedioate?
The canonical SMILES for 4-O-[2-(2,3-dihydroxy-4-oxocyclopent-2-en-1-yl)-2-hydroxyethyl] 1-O-methyl butanedioate is COC(=O)CCC(=O)OCC(O)C1CC(=O)C(O)=C1O.
What is the InChIKey of 4-O-[2-(2,3-dihydroxy-4-oxocyclopent-2-en-1-yl)-2-hydroxyethyl] 1-O-methyl butanedioate?
The InChIKey is CBSNGGWPQBOVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O8/c1-19-9(15)2-3-10(16)20-5-8(14)6-4-7(13)12(18)11(6)17/h6,8,14,17-18H,2-5H2,1H3.
What are the key properties of 4-O-[2-(2,3-dihydroxy-4-oxocyclopent-2-en-1-yl)-2-hydroxyethyl] 1-O-methyl butanedioate?
4-O-[2-(2,3-dihydroxy-4-oxocyclopent-2-en-1-yl)-2-hydroxyethyl] 1-O-methyl butanedioate has a molecular weight of 288.25 g/mol, XLogP of -0.24, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-(2,3-dihydroxy-4-oxocyclopent-2-en-1-yl)-2-hydroxyethyl] 1-O-methyl butanedioate is sourced from PubChem (CID 118500720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).