[(1R,8S)-10-chloro-9-bicyclo[6.2.0]deca-2,9-dienyl] acetate

C12H15ClO2 — CID 131871109

IUPAC[(1R,8S)-10-chloro-9-bicyclo[6.2.0]deca-2,9-dienyl] acetate
SMILESCC(=O)OC1=C(Cl)[C@@H]2C=CCCCC[C@H]12
InChIInChI=1S/C12H15ClO2/c1-8(14)15-12-10-7-5-3-2-4-6-9(10)11(12)13/h4,6,9-10H,2-3,5,7H2,1H3/t9-,10+/m1/s1
InChIKeyCZKJYRLVHVWKDB-ZJUUUORDSA-N
MW226.70 g/mol
LogP3.38
Rot. Bonds1

About [(1R,8S)-10-chloro-9-bicyclo[6.2.0]deca-2,9-dienyl] acetate

[(1R,8S)-10-chloro-9-bicyclo[6.2.0]deca-2,9-dienyl] acetate (PubChem CID 131871109) has the molecular formula C12H15ClO2 and a molecular weight of 226.70 g/mol. Its IUPAC name is [(1R,8S)-10-chloro-9-bicyclo[6.2.0]deca-2,9-dienyl] acetate.

Molecular Properties

Compound Name[(1R,8S)-10-chloro-9-bicyclo[6.2.0]deca-2,9-dienyl] acetate
PubChem CID131871109
Molecular FormulaC12H15ClO2
Molecular Weight226.70 g/mol
Exact Mass226.08
IUPAC Name[(1R,8S)-10-chloro-9-bicyclo[6.2.0]deca-2,9-dienyl] acetate
SMILESCC(=O)OC1=C(Cl)[C@@H]2C=CCCCC[C@H]12
InChIInChI=1S/C12H15ClO2/c1-8(14)15-12-10-7-5-3-2-4-6-9(10)11(12)13/h4,6,9-10H,2-3,5,7H2,1H3/t9-,10+/m1/s1
InChIKeyCZKJYRLVHVWKDB-ZJUUUORDSA-N
XLogP3.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.70
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 [(1R,8S)-10-chloro-9-bicyclo[6.2.0]deca-2,9-dienyl] acetate?
The IUPAC name of [(1R,8S)-10-chloro-9-bicyclo[6.2.0]deca-2,9-dienyl] acetate (CID 131871109) is [(1R,8S)-10-chloro-9-bicyclo[6.2.0]deca-2,9-dienyl] acetate.
What is the SMILES notation for [(1R,8S)-10-chloro-9-bicyclo[6.2.0]deca-2,9-dienyl] acetate?
The canonical SMILES for [(1R,8S)-10-chloro-9-bicyclo[6.2.0]deca-2,9-dienyl] acetate is CC(=O)OC1=C(Cl)[C@@H]2C=CCCCC[C@H]12.
What is the InChIKey of [(1R,8S)-10-chloro-9-bicyclo[6.2.0]deca-2,9-dienyl] acetate?
The InChIKey is CZKJYRLVHVWKDB-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H15ClO2/c1-8(14)15-12-10-7-5-3-2-4-6-9(10)11(12)13/h4,6,9-10H,2-3,5,7H2,1H3/t9-,10+/m1/s1.
What are the key properties of [(1R,8S)-10-chloro-9-bicyclo[6.2.0]deca-2,9-dienyl] acetate?
[(1R,8S)-10-chloro-9-bicyclo[6.2.0]deca-2,9-dienyl] acetate has a molecular weight of 226.70 g/mol, XLogP of 3.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,8S)-10-chloro-9-bicyclo[6.2.0]deca-2,9-dienyl] acetate is sourced from PubChem (CID 131871109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).