2,2,5-trihydroxybicyclo[2.2.1]heptane-7-carboxylic acid

C8H12O5 — CID 57010516

IUPAC2,2,5-trihydroxybicyclo[2.2.1]heptane-7-carboxylic acid
SMILESO=C(O)C1C2CC(O)(O)C1CC2O
InChIInChI=1S/C8H12O5/c9-5-1-4-6(7(10)11)3(5)2-8(4,12)13/h3-6,9,12-13H,1-2H2,(H,10,11)
InChIKeyXGILXYTZTRDMSR-UHFFFAOYSA-N
MW188.18 g/mol
LogP-1.23
Rot. Bonds1

About 2,2,5-trihydroxybicyclo[2.2.1]heptane-7-carboxylic acid

2,2,5-trihydroxybicyclo[2.2.1]heptane-7-carboxylic acid (PubChem CID 57010516) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is 2,2,5-trihydroxybicyclo[2.2.1]heptane-7-carboxylic acid.

Molecular Properties

Compound Name2,2,5-trihydroxybicyclo[2.2.1]heptane-7-carboxylic acid
PubChem CID57010516
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Name2,2,5-trihydroxybicyclo[2.2.1]heptane-7-carboxylic acid
SMILESO=C(O)C1C2CC(O)(O)C1CC2O
InChIInChI=1S/C8H12O5/c9-5-1-4-6(7(10)11)3(5)2-8(4,12)13/h3-6,9,12-13H,1-2H2,(H,10,11)
InChIKeyXGILXYTZTRDMSR-UHFFFAOYSA-N
XLogP-1.23
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 5-1.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,5-trihydroxybicyclo[2.2.1]heptane-7-carboxylic acid?
The IUPAC name of 2,2,5-trihydroxybicyclo[2.2.1]heptane-7-carboxylic acid (CID 57010516) is 2,2,5-trihydroxybicyclo[2.2.1]heptane-7-carboxylic acid.
What is the SMILES notation for 2,2,5-trihydroxybicyclo[2.2.1]heptane-7-carboxylic acid?
The canonical SMILES for 2,2,5-trihydroxybicyclo[2.2.1]heptane-7-carboxylic acid is O=C(O)C1C2CC(O)(O)C1CC2O.
What is the InChIKey of 2,2,5-trihydroxybicyclo[2.2.1]heptane-7-carboxylic acid?
The InChIKey is XGILXYTZTRDMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O5/c9-5-1-4-6(7(10)11)3(5)2-8(4,12)13/h3-6,9,12-13H,1-2H2,(H,10,11).
What are the key properties of 2,2,5-trihydroxybicyclo[2.2.1]heptane-7-carboxylic acid?
2,2,5-trihydroxybicyclo[2.2.1]heptane-7-carboxylic acid has a molecular weight of 188.18 g/mol, XLogP of -1.23, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5-trihydroxybicyclo[2.2.1]heptane-7-carboxylic acid is sourced from PubChem (CID 57010516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).