[(1S,6R,9R)-8-propyl-12-oxatricyclo[7.2.1.01,6]dodeca-7,10-dien-7-yl] acetate

C16H22O3 — CID 135023346

IUPAC[(1S,6R,9R)-8-propyl-12-oxatricyclo[7.2.1.01,6]dodeca-7,10-dien-7-yl] acetate
SMILESCCCC1=C(OC(C)=O)[C@@H]2CCCC[C@]23C=C[C@H]1O3
InChIInChI=1S/C16H22O3/c1-3-6-12-14-8-10-16(19-14)9-5-4-7-13(16)15(12)18-11(2)17/h8,10,13-14H,3-7,9H2,1-2H3/t13-,14+,16-/m0/s1
InChIKeyZSTDVIYBFXAVQO-LZWOXQAQSA-N
MW262.35 g/mol
LogP3.50
Rot. Bonds3

About [(1S,6R,9R)-8-propyl-12-oxatricyclo[7.2.1.01,6]dodeca-7,10-dien-7-yl] acetate

[(1S,6R,9R)-8-propyl-12-oxatricyclo[7.2.1.01,6]dodeca-7,10-dien-7-yl] acetate (PubChem CID 135023346) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is [(1S,6R,9R)-8-propyl-12-oxatricyclo[7.2.1.01,6]dodeca-7,10-dien-7-yl] acetate.

Molecular Properties

Compound Name[(1S,6R,9R)-8-propyl-12-oxatricyclo[7.2.1.01,6]dodeca-7,10-dien-7-yl] acetate
PubChem CID135023346
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name[(1S,6R,9R)-8-propyl-12-oxatricyclo[7.2.1.01,6]dodeca-7,10-dien-7-yl] acetate
SMILESCCCC1=C(OC(C)=O)[C@@H]2CCCC[C@]23C=C[C@H]1O3
InChIInChI=1S/C16H22O3/c1-3-6-12-14-8-10-16(19-14)9-5-4-7-13(16)15(12)18-11(2)17/h8,10,13-14H,3-7,9H2,1-2H3/t13-,14+,16-/m0/s1
InChIKeyZSTDVIYBFXAVQO-LZWOXQAQSA-N
XLogP3.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1S,8S,9R)-8-ethyl-12-oxatricyclo[7.2.1.01,6]dodeca-6,10-dien-7-yl] acetate
CID 71726275
[(1S,8S,9R)-8-but-3-enyl-12-oxatricyclo[7.2.1.01,6]dodeca-6,10-dien-7-yl] acetate
CID 102105211
[(1S,6S,9R)-8-propyl-12-oxatricyclo[7.2.1.01,6]dodeca-7,10-dien-7-yl] acetate
CID 102105212
[(1R,8R,13S)-16-oxatetracyclo[11.2.1.01,6.08,13]hexadeca-6,14-dien-7-yl] acetate
CID 102163410
1,2,4a,5,6,7,8,8a-Octahydronaphthalen-2-yl acetate
CID 154082194
(4,7-dimethylidene-3a,5,6,7a-tetrahydro-1H-inden-1-yl) acetate
CID 175040689

Frequently Asked Questions

What is the IUPAC name of [(1S,6R,9R)-8-propyl-12-oxatricyclo[7.2.1.01,6]dodeca-7,10-dien-7-yl] acetate?
The IUPAC name of [(1S,6R,9R)-8-propyl-12-oxatricyclo[7.2.1.01,6]dodeca-7,10-dien-7-yl] acetate (CID 135023346) is [(1S,6R,9R)-8-propyl-12-oxatricyclo[7.2.1.01,6]dodeca-7,10-dien-7-yl] acetate.
What is the SMILES notation for [(1S,6R,9R)-8-propyl-12-oxatricyclo[7.2.1.01,6]dodeca-7,10-dien-7-yl] acetate?
The canonical SMILES for [(1S,6R,9R)-8-propyl-12-oxatricyclo[7.2.1.01,6]dodeca-7,10-dien-7-yl] acetate is CCCC1=C(OC(C)=O)[C@@H]2CCCC[C@]23C=C[C@H]1O3.
What is the InChIKey of [(1S,6R,9R)-8-propyl-12-oxatricyclo[7.2.1.01,6]dodeca-7,10-dien-7-yl] acetate?
The InChIKey is ZSTDVIYBFXAVQO-LZWOXQAQSA-N. The full InChI is InChI=1S/C16H22O3/c1-3-6-12-14-8-10-16(19-14)9-5-4-7-13(16)15(12)18-11(2)17/h8,10,13-14H,3-7,9H2,1-2H3/t13-,14+,16-/m0/s1.
What are the key properties of [(1S,6R,9R)-8-propyl-12-oxatricyclo[7.2.1.01,6]dodeca-7,10-dien-7-yl] acetate?
[(1S,6R,9R)-8-propyl-12-oxatricyclo[7.2.1.01,6]dodeca-7,10-dien-7-yl] acetate has a molecular weight of 262.35 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R,9R)-8-propyl-12-oxatricyclo[7.2.1.01,6]dodeca-7,10-dien-7-yl] acetate is sourced from PubChem (CID 135023346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).