3,6-dihydroxytricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbaldehyde

C13H14O3 — CID 126648314

IUPAC3,6-dihydroxytricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbaldehyde
SMILESO=Cc1cc(O)c2c(c1O)C1CCC2CC1
InChIInChI=1S/C13H14O3/c14-6-9-5-10(15)11-7-1-3-8(4-2-7)12(11)13(9)16/h5-8,15-16H,1-4H2
InChIKeyQERPXYIJBIKDMS-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.67
Rot. Bonds1

About 3,6-dihydroxytricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbaldehyde

3,6-dihydroxytricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbaldehyde (PubChem CID 126648314) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 3,6-dihydroxytricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbaldehyde.

Molecular Properties

Compound Name3,6-dihydroxytricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbaldehyde
PubChem CID126648314
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name3,6-dihydroxytricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbaldehyde
SMILESO=Cc1cc(O)c2c(c1O)C1CCC2CC1
InChIInChI=1S/C13H14O3/c14-6-9-5-10(15)11-7-1-3-8(4-2-7)12(11)13(9)16/h5-8,15-16H,1-4H2
InChIKeyQERPXYIJBIKDMS-UHFFFAOYSA-N
XLogP2.67
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6-dihydroxytricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbaldehyde?
The IUPAC name of 3,6-dihydroxytricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbaldehyde (CID 126648314) is 3,6-dihydroxytricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbaldehyde.
What is the SMILES notation for 3,6-dihydroxytricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbaldehyde?
The canonical SMILES for 3,6-dihydroxytricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbaldehyde is O=Cc1cc(O)c2c(c1O)C1CCC2CC1.
What is the InChIKey of 3,6-dihydroxytricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbaldehyde?
The InChIKey is QERPXYIJBIKDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c14-6-9-5-10(15)11-7-1-3-8(4-2-7)12(11)13(9)16/h5-8,15-16H,1-4H2.
What are the key properties of 3,6-dihydroxytricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbaldehyde?
3,6-dihydroxytricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbaldehyde has a molecular weight of 218.25 g/mol, XLogP of 2.67, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dihydroxytricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbaldehyde is sourced from PubChem (CID 126648314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).