[(1R,2S,3R,6R,7S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl] acetate

C12H14O2 — CID 13218118

IUPAC[(1R,2S,3R,6R,7S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl] acetate
SMILESCC(=O)O[C@@H]1C=C[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C12H14O2/c1-7(13)14-11-5-4-10-8-2-3-9(6-8)12(10)11/h2-5,8-12H,6H2,1H3/t8-,9+,10-,11-,12+/m1/s1
InChIKeyQXRPTBFQCMXUIE-ROHXPCBUSA-N
MW190.24 g/mol
LogP1.93
Rot. Bonds1

About [(1R,2S,3R,6R,7S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl] acetate

[(1R,2S,3R,6R,7S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl] acetate (PubChem CID 13218118) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is [(1R,2S,3R,6R,7S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl] acetate.

Molecular Properties

Compound Name[(1R,2S,3R,6R,7S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl] acetate
PubChem CID13218118
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name[(1R,2S,3R,6R,7S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl] acetate
SMILESCC(=O)O[C@@H]1C=C[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C12H14O2/c1-7(13)14-11-5-4-10-8-2-3-9(6-8)12(10)11/h2-5,8-12H,6H2,1H3/t8-,9+,10-,11-,12+/m1/s1
InChIKeyQXRPTBFQCMXUIE-ROHXPCBUSA-N
XLogP1.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 51.93
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,2S,3R,6R,7S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl] acetate?
The IUPAC name of [(1R,2S,3R,6R,7S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl] acetate (CID 13218118) is [(1R,2S,3R,6R,7S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl] acetate.
What is the SMILES notation for [(1R,2S,3R,6R,7S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl] acetate?
The canonical SMILES for [(1R,2S,3R,6R,7S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl] acetate is CC(=O)O[C@@H]1C=C[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1.
What is the InChIKey of [(1R,2S,3R,6R,7S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl] acetate?
The InChIKey is QXRPTBFQCMXUIE-ROHXPCBUSA-N. The full InChI is InChI=1S/C12H14O2/c1-7(13)14-11-5-4-10-8-2-3-9(6-8)12(10)11/h2-5,8-12H,6H2,1H3/t8-,9+,10-,11-,12+/m1/s1.
What are the key properties of [(1R,2S,3R,6R,7S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl] acetate?
[(1R,2S,3R,6R,7S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl] acetate has a molecular weight of 190.24 g/mol, XLogP of 1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,6R,7S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl] acetate is sourced from PubChem (CID 13218118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).