4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-diol

C9H12O3 — CID 85185555

IUPAC4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-diol
SMILESOC1OC(O)C2C3C=CC(C3)C12
InChIInChI=1S/C9H12O3/c10-8-6-4-1-2-5(3-4)7(6)9(11)12-8/h1-2,4-11H,3H2
InChIKeyKVSMWTKARXNOAV-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.09
Rot. Bonds

About 4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-diol

4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-diol (PubChem CID 85185555) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-diol.

Molecular Properties

Compound Name4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-diol
PubChem CID85185555
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-diol
SMILESOC1OC(O)C2C3C=CC(C3)C12
InChIInChI=1S/C9H12O3/c10-8-6-4-1-2-5(3-4)7(6)9(11)12-8/h1-2,4-11H,3H2
InChIKeyKVSMWTKARXNOAV-UHFFFAOYSA-N
XLogP0.09
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-diol?
The IUPAC name of 4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-diol (CID 85185555) is 4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-diol.
What is the SMILES notation for 4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-diol?
The canonical SMILES for 4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-diol is OC1OC(O)C2C3C=CC(C3)C12.
What is the InChIKey of 4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-diol?
The InChIKey is KVSMWTKARXNOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c10-8-6-4-1-2-5(3-4)7(6)9(11)12-8/h1-2,4-11H,3H2.
What are the key properties of 4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-diol?
4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-diol has a molecular weight of 168.19 g/mol, XLogP of 0.09, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-diol is sourced from PubChem (CID 85185555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).