bicyclo[2.2.2]octane-2,2,6-triol

C8H14O3 — CID 141006652

IUPACbicyclo[2.2.2]octane-2,2,6-triol
SMILESOC1CC2CCC1C(O)(O)C2
InChIInChI=1S/C8H14O3/c9-7-3-5-1-2-6(7)8(10,11)4-5/h5-7,9-11H,1-4H2
InChIKeyWUBHEZPCWVCZHR-UHFFFAOYSA-N
MW158.20 g/mol
LogP-0.15
Rot. Bonds

About bicyclo[2.2.2]octane-2,2,6-triol

bicyclo[2.2.2]octane-2,2,6-triol (PubChem CID 141006652) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is bicyclo[2.2.2]octane-2,2,6-triol.

Molecular Properties

Compound Namebicyclo[2.2.2]octane-2,2,6-triol
PubChem CID141006652
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Namebicyclo[2.2.2]octane-2,2,6-triol
SMILESOC1CC2CCC1C(O)(O)C2
InChIInChI=1S/C8H14O3/c9-7-3-5-1-2-6(7)8(10,11)4-5/h5-7,9-11H,1-4H2
InChIKeyWUBHEZPCWVCZHR-UHFFFAOYSA-N
XLogP-0.15
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 bicyclo[2.2.2]octane-2,2,6-triol?
The IUPAC name of bicyclo[2.2.2]octane-2,2,6-triol (CID 141006652) is bicyclo[2.2.2]octane-2,2,6-triol.
What is the SMILES notation for bicyclo[2.2.2]octane-2,2,6-triol?
The canonical SMILES for bicyclo[2.2.2]octane-2,2,6-triol is OC1CC2CCC1C(O)(O)C2.
What is the InChIKey of bicyclo[2.2.2]octane-2,2,6-triol?
The InChIKey is WUBHEZPCWVCZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c9-7-3-5-1-2-6(7)8(10,11)4-5/h5-7,9-11H,1-4H2.
What are the key properties of bicyclo[2.2.2]octane-2,2,6-triol?
bicyclo[2.2.2]octane-2,2,6-triol has a molecular weight of 158.20 g/mol, XLogP of -0.15, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.2]octane-2,2,6-triol is sourced from PubChem (CID 141006652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).