2H-pyran-4,5,6-tricarboxylic acid

C8H6O7 — CID 18324278

IUPAC2H-pyran-4,5,6-tricarboxylic acid
SMILESO=C(O)C1=CCOC(C(=O)O)=C1C(=O)O
InChIInChI=1S/C8H6O7/c9-6(10)3-1-2-15-5(8(13)14)4(3)7(11)12/h1H,2H2,(H,9,10)(H,11,12)(H,13,14)
InChIKeyFBKJKDGWIRHYEU-UHFFFAOYSA-N
MW214.13 g/mol
LogP-0.55
Rot. Bonds3

About 2H-pyran-4,5,6-tricarboxylic acid

2H-pyran-4,5,6-tricarboxylic acid (PubChem CID 18324278) has the molecular formula C8H6O7 and a molecular weight of 214.13 g/mol. Its IUPAC name is 2H-pyran-4,5,6-tricarboxylic acid.

Molecular Properties

Compound Name2H-pyran-4,5,6-tricarboxylic acid
PubChem CID18324278
Molecular FormulaC8H6O7
Molecular Weight214.13 g/mol
Exact Mass214.01
IUPAC Name2H-pyran-4,5,6-tricarboxylic acid
SMILESO=C(O)C1=CCOC(C(=O)O)=C1C(=O)O
InChIInChI=1S/C8H6O7/c9-6(10)3-1-2-15-5(8(13)14)4(3)7(11)12/h1H,2H2,(H,9,10)(H,11,12)(H,13,14)
InChIKeyFBKJKDGWIRHYEU-UHFFFAOYSA-N
XLogP-0.55
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.13
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2H-pyran-4,5,6-tricarboxylic acid?
The IUPAC name of 2H-pyran-4,5,6-tricarboxylic acid (CID 18324278) is 2H-pyran-4,5,6-tricarboxylic acid.
What is the SMILES notation for 2H-pyran-4,5,6-tricarboxylic acid?
The canonical SMILES for 2H-pyran-4,5,6-tricarboxylic acid is O=C(O)C1=CCOC(C(=O)O)=C1C(=O)O.
What is the InChIKey of 2H-pyran-4,5,6-tricarboxylic acid?
The InChIKey is FBKJKDGWIRHYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O7/c9-6(10)3-1-2-15-5(8(13)14)4(3)7(11)12/h1H,2H2,(H,9,10)(H,11,12)(H,13,14).
What are the key properties of 2H-pyran-4,5,6-tricarboxylic acid?
2H-pyran-4,5,6-tricarboxylic acid has a molecular weight of 214.13 g/mol, XLogP of -0.55, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-pyran-4,5,6-tricarboxylic acid is sourced from PubChem (CID 18324278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).