1,4,7-tris(ethenyl)-3,6,9-trioxatetracyclo[6.1.0.02,4.05,7]nonane

C12H12O3 — CID 88667848

IUPAC1,4,7-tris(ethenyl)-3,6,9-trioxatetracyclo[6.1.0.02,4.05,7]nonane
SMILESC=CC12OC1C1(C=C)OC1C1(C=C)OC21
InChIInChI=1S/C12H12O3/c1-4-10-7(13-10)11(5-2)9(15-11)12(6-3)8(10)14-12/h4-9H,1-3H2
InChIKeyHESBNGUBKZXMSH-UHFFFAOYSA-N
MW204.22 g/mol
LogP0.97
Rot. Bonds3

About 1,4,7-tris(ethenyl)-3,6,9-trioxatetracyclo[6.1.0.02,4.05,7]nonane

1,4,7-tris(ethenyl)-3,6,9-trioxatetracyclo[6.1.0.02,4.05,7]nonane (PubChem CID 88667848) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is 1,4,7-tris(ethenyl)-3,6,9-trioxatetracyclo[6.1.0.02,4.05,7]nonane.

Molecular Properties

Compound Name1,4,7-tris(ethenyl)-3,6,9-trioxatetracyclo[6.1.0.02,4.05,7]nonane
PubChem CID88667848
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name1,4,7-tris(ethenyl)-3,6,9-trioxatetracyclo[6.1.0.02,4.05,7]nonane
SMILESC=CC12OC1C1(C=C)OC1C1(C=C)OC21
InChIInChI=1S/C12H12O3/c1-4-10-7(13-10)11(5-2)9(15-11)12(6-3)8(10)14-12/h4-9H,1-3H2
InChIKeyHESBNGUBKZXMSH-UHFFFAOYSA-N
XLogP0.97
TPSA37.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4,7-tris(ethenyl)-3,6,9-trioxatetracyclo[6.1.0.02,4.05,7]nonane?
The IUPAC name of 1,4,7-tris(ethenyl)-3,6,9-trioxatetracyclo[6.1.0.02,4.05,7]nonane (CID 88667848) is 1,4,7-tris(ethenyl)-3,6,9-trioxatetracyclo[6.1.0.02,4.05,7]nonane.
What is the SMILES notation for 1,4,7-tris(ethenyl)-3,6,9-trioxatetracyclo[6.1.0.02,4.05,7]nonane?
The canonical SMILES for 1,4,7-tris(ethenyl)-3,6,9-trioxatetracyclo[6.1.0.02,4.05,7]nonane is C=CC12OC1C1(C=C)OC1C1(C=C)OC21.
What is the InChIKey of 1,4,7-tris(ethenyl)-3,6,9-trioxatetracyclo[6.1.0.02,4.05,7]nonane?
The InChIKey is HESBNGUBKZXMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-4-10-7(13-10)11(5-2)9(15-11)12(6-3)8(10)14-12/h4-9H,1-3H2.
What are the key properties of 1,4,7-tris(ethenyl)-3,6,9-trioxatetracyclo[6.1.0.02,4.05,7]nonane?
1,4,7-tris(ethenyl)-3,6,9-trioxatetracyclo[6.1.0.02,4.05,7]nonane has a molecular weight of 204.22 g/mol, XLogP of 0.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7-tris(ethenyl)-3,6,9-trioxatetracyclo[6.1.0.02,4.05,7]nonane is sourced from PubChem (CID 88667848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).