[(1S,8S,9R)-8-but-3-enyl-12-oxatricyclo[7.2.1.01,6]dodeca-6,10-dien-7-yl] acetate

C17H22O3 — CID 102105211

IUPAC[(1S,8S,9R)-8-but-3-enyl-12-oxatricyclo[7.2.1.01,6]dodeca-6,10-dien-7-yl] acetate
SMILESC=CCC[C@@H]1C(OC(C)=O)=C2CCCC[C@]23C=C[C@H]1O3
InChIInChI=1S/C17H22O3/c1-3-4-7-13-15-9-11-17(20-15)10-6-5-8-14(17)16(13)19-12(2)18/h3,9,11,13,15H,1,4-8,10H2,2H3/t13-,15+,17-/m0/s1
InChIKeyKNCWXRIDYYPYQY-LXZKKBNFSA-N
MW274.36 g/mol
LogP3.67
Rot. Bonds4

About [(1S,8S,9R)-8-but-3-enyl-12-oxatricyclo[7.2.1.01,6]dodeca-6,10-dien-7-yl] acetate

[(1S,8S,9R)-8-but-3-enyl-12-oxatricyclo[7.2.1.01,6]dodeca-6,10-dien-7-yl] acetate (PubChem CID 102105211) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is [(1S,8S,9R)-8-but-3-enyl-12-oxatricyclo[7.2.1.01,6]dodeca-6,10-dien-7-yl] acetate.

Molecular Properties

Compound Name[(1S,8S,9R)-8-but-3-enyl-12-oxatricyclo[7.2.1.01,6]dodeca-6,10-dien-7-yl] acetate
PubChem CID102105211
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name[(1S,8S,9R)-8-but-3-enyl-12-oxatricyclo[7.2.1.01,6]dodeca-6,10-dien-7-yl] acetate
SMILESC=CCC[C@@H]1C(OC(C)=O)=C2CCCC[C@]23C=C[C@H]1O3
InChIInChI=1S/C17H22O3/c1-3-4-7-13-15-9-11-17(20-15)10-6-5-8-14(17)16(13)19-12(2)18/h3,9,11,13,15H,1,4-8,10H2,2H3/t13-,15+,17-/m0/s1
InChIKeyKNCWXRIDYYPYQY-LXZKKBNFSA-N
XLogP3.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.67
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,6S,9R)-8-propyl-12-oxatricyclo[7.2.1.01,6]dodeca-7,10-dien-7-yl] acetate
CID 102105212
[(2S)-8-[(2-methylpropan-2-yl)oxy]-3-(2-methylprop-1-enyl)-2-bicyclo[3.2.1]octa-3,6-dienyl] acetate
CID 135013041
[(1S,6R,9R)-8-propyl-12-oxatricyclo[7.2.1.01,6]dodeca-7,10-dien-7-yl] acetate
CID 135023346
[3-(Cyclohexylidenemethyl)-2-bicyclo[3.2.1]octa-3,6-dienyl] acetate
CID 135038307
2-[(E)-2-cyclohexylethenyl]-4-methoxy-2,3-dihydropyran-6-one
CID 140504010
4-methoxy-2-[(E)-2-(4-methoxycyclohexyl)ethenyl]-2,3-dihydropyran-6-one
CID 140504014
2-Cyclohex-3-en-1-yl-4-methoxy-2,3-dihydropyran-6-one
CID 229846
(2R)-2-[(1S)-cyclohex-3-en-1-yl]-4-methoxy-2,3-dihydropyran-6-one
CID 92150539
(2S)-2-[(1R)-cyclohex-3-en-1-yl]-4-methoxy-2,3-dihydropyran-6-one
CID 92220492
(2R)-2-[(1R)-cyclohex-3-en-1-yl]-4-methoxy-2,3-dihydropyran-6-one
CID 92220493
(2S)-2-[(1S)-cyclohex-3-en-1-yl]-4-methoxy-2,3-dihydropyran-6-one
CID 92220494

Frequently Asked Questions

What is the IUPAC name of [(1S,8S,9R)-8-but-3-enyl-12-oxatricyclo[7.2.1.01,6]dodeca-6,10-dien-7-yl] acetate?
The IUPAC name of [(1S,8S,9R)-8-but-3-enyl-12-oxatricyclo[7.2.1.01,6]dodeca-6,10-dien-7-yl] acetate (CID 102105211) is [(1S,8S,9R)-8-but-3-enyl-12-oxatricyclo[7.2.1.01,6]dodeca-6,10-dien-7-yl] acetate.
What is the SMILES notation for [(1S,8S,9R)-8-but-3-enyl-12-oxatricyclo[7.2.1.01,6]dodeca-6,10-dien-7-yl] acetate?
The canonical SMILES for [(1S,8S,9R)-8-but-3-enyl-12-oxatricyclo[7.2.1.01,6]dodeca-6,10-dien-7-yl] acetate is C=CCC[C@@H]1C(OC(C)=O)=C2CCCC[C@]23C=C[C@H]1O3.
What is the InChIKey of [(1S,8S,9R)-8-but-3-enyl-12-oxatricyclo[7.2.1.01,6]dodeca-6,10-dien-7-yl] acetate?
The InChIKey is KNCWXRIDYYPYQY-LXZKKBNFSA-N. The full InChI is InChI=1S/C17H22O3/c1-3-4-7-13-15-9-11-17(20-15)10-6-5-8-14(17)16(13)19-12(2)18/h3,9,11,13,15H,1,4-8,10H2,2H3/t13-,15+,17-/m0/s1.
What are the key properties of [(1S,8S,9R)-8-but-3-enyl-12-oxatricyclo[7.2.1.01,6]dodeca-6,10-dien-7-yl] acetate?
[(1S,8S,9R)-8-but-3-enyl-12-oxatricyclo[7.2.1.01,6]dodeca-6,10-dien-7-yl] acetate has a molecular weight of 274.36 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,8S,9R)-8-but-3-enyl-12-oxatricyclo[7.2.1.01,6]dodeca-6,10-dien-7-yl] acetate is sourced from PubChem (CID 102105211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).