3-hydroxy-4-oxopyran-2,6-dicarboxylic acid;trihydrate

C7H10O10 — CID 71586875

IUPAC3-hydroxy-4-oxopyran-2,6-dicarboxylic acid;trihydrate
SMILESO.O.O.O=C(O)c1cc(=O)c(O)c(C(=O)O)o1
InChIInChI=1S/C7H4O7.3H2O/c8-2-1-3(6(10)11)14-5(4(2)9)7(12)13;;;/h1,9H,(H,10,11)(H,12,13);3*1H2
InChIKeyOHTHILPMUIOAKI-UHFFFAOYSA-N
MW254.15 g/mol
LogP-2.73
Rot. Bonds2

About 3-hydroxy-4-oxopyran-2,6-dicarboxylic acid;trihydrate

3-hydroxy-4-oxopyran-2,6-dicarboxylic acid;trihydrate (PubChem CID 71586875) has the molecular formula C7H10O10 and a molecular weight of 254.15 g/mol. Its IUPAC name is 3-hydroxy-4-oxopyran-2,6-dicarboxylic acid;trihydrate.

Molecular Properties

Compound Name3-hydroxy-4-oxopyran-2,6-dicarboxylic acid;trihydrate
PubChem CID71586875
Molecular FormulaC7H10O10
Molecular Weight254.15 g/mol
Exact Mass254.03
IUPAC Name3-hydroxy-4-oxopyran-2,6-dicarboxylic acid;trihydrate
SMILESO.O.O.O=C(O)c1cc(=O)c(O)c(C(=O)O)o1
InChIInChI=1S/C7H4O7.3H2O/c8-2-1-3(6(10)11)14-5(4(2)9)7(12)13;;;/h1,9H,(H,10,11)(H,12,13);3*1H2
InChIKeyOHTHILPMUIOAKI-UHFFFAOYSA-N
XLogP-2.73
TPSA219.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.15
LogP ≤ 5-2.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-oxopyran-2,6-dicarboxylic acid;trihydrate?
The IUPAC name of 3-hydroxy-4-oxopyran-2,6-dicarboxylic acid;trihydrate (CID 71586875) is 3-hydroxy-4-oxopyran-2,6-dicarboxylic acid;trihydrate.
What is the SMILES notation for 3-hydroxy-4-oxopyran-2,6-dicarboxylic acid;trihydrate?
The canonical SMILES for 3-hydroxy-4-oxopyran-2,6-dicarboxylic acid;trihydrate is O.O.O.O=C(O)c1cc(=O)c(O)c(C(=O)O)o1.
What is the InChIKey of 3-hydroxy-4-oxopyran-2,6-dicarboxylic acid;trihydrate?
The InChIKey is OHTHILPMUIOAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4O7.3H2O/c8-2-1-3(6(10)11)14-5(4(2)9)7(12)13;;;/h1,9H,(H,10,11)(H,12,13);3*1H2.
What are the key properties of 3-hydroxy-4-oxopyran-2,6-dicarboxylic acid;trihydrate?
3-hydroxy-4-oxopyran-2,6-dicarboxylic acid;trihydrate has a molecular weight of 254.15 g/mol, XLogP of -2.73, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-oxopyran-2,6-dicarboxylic acid;trihydrate is sourced from PubChem (CID 71586875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).