12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl acetate

C13H14O3 — CID 102389162

IUPAC12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl acetate
SMILESCC(=O)OC1=C2CCCC23C=CC(C=C1)O3
InChIInChI=1S/C13H14O3/c1-9(14)15-12-5-4-10-6-8-13(16-10)7-2-3-11(12)13/h4-6,8,10H,2-3,7H2,1H3
InChIKeyGMPJVXFDSKALOL-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.25
Rot. Bonds1

About 12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl acetate

12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl acetate (PubChem CID 102389162) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl acetate.

Molecular Properties

Compound Name12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl acetate
PubChem CID102389162
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl acetate
SMILESCC(=O)OC1=C2CCCC23C=CC(C=C1)O3
InChIInChI=1S/C13H14O3/c1-9(14)15-12-5-4-10-6-8-13(16-10)7-2-3-11(12)13/h4-6,8,10H,2-3,7H2,1H3
InChIKeyGMPJVXFDSKALOL-UHFFFAOYSA-N
XLogP2.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.25
H-Bond Donors ≤ 50
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 12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl acetate?
The IUPAC name of 12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl acetate (CID 102389162) is 12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl acetate.
What is the SMILES notation for 12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl acetate?
The canonical SMILES for 12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl acetate is CC(=O)OC1=C2CCCC23C=CC(C=C1)O3.
What is the InChIKey of 12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl acetate?
The InChIKey is GMPJVXFDSKALOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-9(14)15-12-5-4-10-6-8-13(16-10)7-2-3-11(12)13/h4-6,8,10H,2-3,7H2,1H3.
What are the key properties of 12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl acetate?
12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl acetate has a molecular weight of 218.25 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl acetate is sourced from PubChem (CID 102389162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).