[(E)-5-[(1S,3S,4R)-1,3-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-yl]-2-methylpent-2-enyl] acetate

C17H26O3 — CID 15043227

IUPAC[(E)-5-[(1S,3S,4R)-1,3-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-yl]-2-methylpent-2-enyl] acetate
SMILESCC(=O)OC/C(C)=C/CC[C@]1(C)O[C@]2(C)C=C[C@H]1CC2
InChIInChI=1S/C17H26O3/c1-13(12-19-14(2)18)6-5-9-17(4)15-7-10-16(3,20-17)11-8-15/h6-7,10,15H,5,8-9,11-12H2,1-4H3/b13-6+/t15-,16+,17-/m0/s1
InChIKeyPSNPEWTWUKLZTG-HCHVNFJNSA-N
MW278.39 g/mol
LogP3.79
Rot. Bonds5

About [(E)-5-[(1S,3S,4R)-1,3-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-yl]-2-methylpent-2-enyl] acetate

[(E)-5-[(1S,3S,4R)-1,3-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-yl]-2-methylpent-2-enyl] acetate (PubChem CID 15043227) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is [(E)-5-[(1S,3S,4R)-1,3-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-yl]-2-methylpent-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-5-[(1S,3S,4R)-1,3-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-yl]-2-methylpent-2-enyl] acetate
PubChem CID15043227
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name[(E)-5-[(1S,3S,4R)-1,3-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-yl]-2-methylpent-2-enyl] acetate
SMILESCC(=O)OC/C(C)=C/CC[C@]1(C)O[C@]2(C)C=C[C@H]1CC2
InChIInChI=1S/C17H26O3/c1-13(12-19-14(2)18)6-5-9-17(4)15-7-10-16(3,20-17)11-8-15/h6-7,10,15H,5,8-9,11-12H2,1-4H3/b13-6+/t15-,16+,17-/m0/s1
InChIKeyPSNPEWTWUKLZTG-HCHVNFJNSA-N
XLogP3.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.79
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 [(E)-5-[(1S,3S,4R)-1,3-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-yl]-2-methylpent-2-enyl] acetate?
The IUPAC name of [(E)-5-[(1S,3S,4R)-1,3-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-yl]-2-methylpent-2-enyl] acetate (CID 15043227) is [(E)-5-[(1S,3S,4R)-1,3-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-yl]-2-methylpent-2-enyl] acetate.
What is the SMILES notation for [(E)-5-[(1S,3S,4R)-1,3-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-yl]-2-methylpent-2-enyl] acetate?
The canonical SMILES for [(E)-5-[(1S,3S,4R)-1,3-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-yl]-2-methylpent-2-enyl] acetate is CC(=O)OC/C(C)=C/CC[C@]1(C)O[C@]2(C)C=C[C@H]1CC2.
What is the InChIKey of [(E)-5-[(1S,3S,4R)-1,3-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-yl]-2-methylpent-2-enyl] acetate?
The InChIKey is PSNPEWTWUKLZTG-HCHVNFJNSA-N. The full InChI is InChI=1S/C17H26O3/c1-13(12-19-14(2)18)6-5-9-17(4)15-7-10-16(3,20-17)11-8-15/h6-7,10,15H,5,8-9,11-12H2,1-4H3/b13-6+/t15-,16+,17-/m0/s1.
What are the key properties of [(E)-5-[(1S,3S,4R)-1,3-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-yl]-2-methylpent-2-enyl] acetate?
[(E)-5-[(1S,3S,4R)-1,3-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-yl]-2-methylpent-2-enyl] acetate has a molecular weight of 278.39 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-[(1S,3S,4R)-1,3-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-yl]-2-methylpent-2-enyl] acetate is sourced from PubChem (CID 15043227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).