[(3S)-3-tricyclo[5.2.1.02,6]decanyl] 2-chloroacetate

C12H17ClO2 — CID 117070315

IUPAC[(3S)-3-tricyclo[5.2.1.02,6]decanyl] 2-chloroacetate
SMILESO=C(CCl)OC1CCC2C3CCC(C3)C12
InChIInChI=1S/C12H17ClO2/c13-6-11(14)15-10-4-3-9-7-1-2-8(5-7)12(9)10/h7-10,12H,1-6H2
InChIKeyPBPMGYJFCCORSG-UHFFFAOYSA-N
MW228.72 g/mol
LogP2.59
Rot. Bonds2

About [(3S)-3-tricyclo[5.2.1.02,6]decanyl] 2-chloroacetate

[(3S)-3-tricyclo[5.2.1.02,6]decanyl] 2-chloroacetate (PubChem CID 117070315) has the molecular formula C12H17ClO2 and a molecular weight of 228.72 g/mol. Its IUPAC name is [(3S)-3-tricyclo[5.2.1.02,6]decanyl] 2-chloroacetate.

Molecular Properties

Compound Name[(3S)-3-tricyclo[5.2.1.02,6]decanyl] 2-chloroacetate
PubChem CID117070315
Molecular FormulaC12H17ClO2
Molecular Weight228.72 g/mol
Exact Mass228.09
IUPAC Name[(3S)-3-tricyclo[5.2.1.02,6]decanyl] 2-chloroacetate
SMILESO=C(CCl)OC1CCC2C3CCC(C3)C12
InChIInChI=1S/C12H17ClO2/c13-6-11(14)15-10-4-3-9-7-1-2-8(5-7)12(9)10/h7-10,12H,1-6H2
InChIKeyPBPMGYJFCCORSG-UHFFFAOYSA-N
XLogP2.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.72
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-tricyclo[5.2.1.02,6]decanyl] 2-chloroacetate?
The IUPAC name of [(3S)-3-tricyclo[5.2.1.02,6]decanyl] 2-chloroacetate (CID 117070315) is [(3S)-3-tricyclo[5.2.1.02,6]decanyl] 2-chloroacetate.
What is the SMILES notation for [(3S)-3-tricyclo[5.2.1.02,6]decanyl] 2-chloroacetate?
The canonical SMILES for [(3S)-3-tricyclo[5.2.1.02,6]decanyl] 2-chloroacetate is O=C(CCl)OC1CCC2C3CCC(C3)C12.
What is the InChIKey of [(3S)-3-tricyclo[5.2.1.02,6]decanyl] 2-chloroacetate?
The InChIKey is PBPMGYJFCCORSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO2/c13-6-11(14)15-10-4-3-9-7-1-2-8(5-7)12(9)10/h7-10,12H,1-6H2.
What are the key properties of [(3S)-3-tricyclo[5.2.1.02,6]decanyl] 2-chloroacetate?
[(3S)-3-tricyclo[5.2.1.02,6]decanyl] 2-chloroacetate has a molecular weight of 228.72 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-tricyclo[5.2.1.02,6]decanyl] 2-chloroacetate is sourced from PubChem (CID 117070315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).