[(1R,2E,6E,10R,11S)-3-formyl-7,11-dimethyl-11-bicyclo[8.1.0]undeca-2,6-dienyl]methyl acetate

C17H24O3 — CID 71720025

IUPAC[(1R,2E,6E,10R,11S)-3-formyl-7,11-dimethyl-11-bicyclo[8.1.0]undeca-2,6-dienyl]methyl acetate
SMILESCC(=O)OC[C@]1(C)[C@@H]2/C=C(/C=O)CC/C=C(\C)CC[C@H]21
InChIInChI=1S/C17H24O3/c1-12-5-4-6-14(10-18)9-16-15(8-7-12)17(16,3)11-20-13(2)19/h5,9-10,15-16H,4,6-8,11H2,1-3H3/b12-5+,14-9+/t15-,16-,17+/m1/s1
InChIKeyRBYAXSDAQKDGTH-AMXQQSCXSA-N
MW276.38 g/mol
LogP3.45
Rot. Bonds3

About [(1R,2E,6E,10R,11S)-3-formyl-7,11-dimethyl-11-bicyclo[8.1.0]undeca-2,6-dienyl]methyl acetate

[(1R,2E,6E,10R,11S)-3-formyl-7,11-dimethyl-11-bicyclo[8.1.0]undeca-2,6-dienyl]methyl acetate (PubChem CID 71720025) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is [(1R,2E,6E,10R,11S)-3-formyl-7,11-dimethyl-11-bicyclo[8.1.0]undeca-2,6-dienyl]methyl acetate.

Molecular Properties

Compound Name[(1R,2E,6E,10R,11S)-3-formyl-7,11-dimethyl-11-bicyclo[8.1.0]undeca-2,6-dienyl]methyl acetate
PubChem CID71720025
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name[(1R,2E,6E,10R,11S)-3-formyl-7,11-dimethyl-11-bicyclo[8.1.0]undeca-2,6-dienyl]methyl acetate
SMILESCC(=O)OC[C@]1(C)[C@@H]2/C=C(/C=O)CC/C=C(\C)CC[C@H]21
InChIInChI=1S/C17H24O3/c1-12-5-4-6-14(10-18)9-16-15(8-7-12)17(16,3)11-20-13(2)19/h5,9-10,15-16H,4,6-8,11H2,1-3H3/b12-5+,14-9+/t15-,16-,17+/m1/s1
InChIKeyRBYAXSDAQKDGTH-AMXQQSCXSA-N
XLogP3.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2E,6E,10R,11S)-3-formyl-7,11-dimethyl-11-bicyclo[8.1.0]undeca-2,6-dienyl]methyl acetate?
The IUPAC name of [(1R,2E,6E,10R,11S)-3-formyl-7,11-dimethyl-11-bicyclo[8.1.0]undeca-2,6-dienyl]methyl acetate (CID 71720025) is [(1R,2E,6E,10R,11S)-3-formyl-7,11-dimethyl-11-bicyclo[8.1.0]undeca-2,6-dienyl]methyl acetate.
What is the SMILES notation for [(1R,2E,6E,10R,11S)-3-formyl-7,11-dimethyl-11-bicyclo[8.1.0]undeca-2,6-dienyl]methyl acetate?
The canonical SMILES for [(1R,2E,6E,10R,11S)-3-formyl-7,11-dimethyl-11-bicyclo[8.1.0]undeca-2,6-dienyl]methyl acetate is CC(=O)OC[C@]1(C)[C@@H]2/C=C(/C=O)CC/C=C(\C)CC[C@H]21.
What is the InChIKey of [(1R,2E,6E,10R,11S)-3-formyl-7,11-dimethyl-11-bicyclo[8.1.0]undeca-2,6-dienyl]methyl acetate?
The InChIKey is RBYAXSDAQKDGTH-AMXQQSCXSA-N. The full InChI is InChI=1S/C17H24O3/c1-12-5-4-6-14(10-18)9-16-15(8-7-12)17(16,3)11-20-13(2)19/h5,9-10,15-16H,4,6-8,11H2,1-3H3/b12-5+,14-9+/t15-,16-,17+/m1/s1.
What are the key properties of [(1R,2E,6E,10R,11S)-3-formyl-7,11-dimethyl-11-bicyclo[8.1.0]undeca-2,6-dienyl]methyl acetate?
[(1R,2E,6E,10R,11S)-3-formyl-7,11-dimethyl-11-bicyclo[8.1.0]undeca-2,6-dienyl]methyl acetate has a molecular weight of 276.38 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2E,6E,10R,11S)-3-formyl-7,11-dimethyl-11-bicyclo[8.1.0]undeca-2,6-dienyl]methyl acetate is sourced from PubChem (CID 71720025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).