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

C15H20O3 — CID 71726275

IUPAC[(1S,8S,9R)-8-ethyl-12-oxatricyclo[7.2.1.01,6]dodeca-6,10-dien-7-yl] acetate
SMILESCC[C@@H]1C(OC(C)=O)=C2CCCC[C@]23C=C[C@H]1O3
InChIInChI=1S/C15H20O3/c1-3-11-13-7-9-15(18-13)8-5-4-6-12(15)14(11)17-10(2)16/h7,9,11,13H,3-6,8H2,1-2H3/t11-,13+,15-/m0/s1
InChIKeyYCQCHLNSANVUPP-LNSITVRQSA-N
MW248.32 g/mol
LogP3.11
Rot. Bonds2

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

[(1S,8S,9R)-8-ethyl-12-oxatricyclo[7.2.1.01,6]dodeca-6,10-dien-7-yl] acetate (PubChem CID 71726275) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is [(1S,8S,9R)-8-ethyl-12-oxatricyclo[7.2.1.01,6]dodeca-6,10-dien-7-yl] acetate.

Molecular Properties

Compound Name[(1S,8S,9R)-8-ethyl-12-oxatricyclo[7.2.1.01,6]dodeca-6,10-dien-7-yl] acetate
PubChem CID71726275
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name[(1S,8S,9R)-8-ethyl-12-oxatricyclo[7.2.1.01,6]dodeca-6,10-dien-7-yl] acetate
SMILESCC[C@@H]1C(OC(C)=O)=C2CCCC[C@]23C=C[C@H]1O3
InChIInChI=1S/C15H20O3/c1-3-11-13-7-9-15(18-13)8-5-4-6-12(15)14(11)17-10(2)16/h7,9,11,13H,3-6,8H2,1-2H3/t11-,13+,15-/m0/s1
InChIKeyYCQCHLNSANVUPP-LNSITVRQSA-N
XLogP3.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

4-Methoxy-4a,5,6,7,8,8a-hexahydrochromen-2-one
CID 12213832
2-Cyclohexyl-4-methoxy-2,3-dihydropyran-6-one
CID 24829159
[(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
[(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
[(2S,4aS)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-yl] acetate
CID 21632787
2-Naphthalenol, 2,3,4,4a,5,6,7,8-octahydro-, acetate, trans-
CID 165352818
1-(1,8a-Dihydronaphthalen-2-yl)ethyl acetate
CID 123886484
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

Frequently Asked Questions

What is the IUPAC name of [(1S,8S,9R)-8-ethyl-12-oxatricyclo[7.2.1.01,6]dodeca-6,10-dien-7-yl] acetate?
The IUPAC name of [(1S,8S,9R)-8-ethyl-12-oxatricyclo[7.2.1.01,6]dodeca-6,10-dien-7-yl] acetate (CID 71726275) is [(1S,8S,9R)-8-ethyl-12-oxatricyclo[7.2.1.01,6]dodeca-6,10-dien-7-yl] acetate.
What is the SMILES notation for [(1S,8S,9R)-8-ethyl-12-oxatricyclo[7.2.1.01,6]dodeca-6,10-dien-7-yl] acetate?
The canonical SMILES for [(1S,8S,9R)-8-ethyl-12-oxatricyclo[7.2.1.01,6]dodeca-6,10-dien-7-yl] acetate is CC[C@@H]1C(OC(C)=O)=C2CCCC[C@]23C=C[C@H]1O3.
What is the InChIKey of [(1S,8S,9R)-8-ethyl-12-oxatricyclo[7.2.1.01,6]dodeca-6,10-dien-7-yl] acetate?
The InChIKey is YCQCHLNSANVUPP-LNSITVRQSA-N. The full InChI is InChI=1S/C15H20O3/c1-3-11-13-7-9-15(18-13)8-5-4-6-12(15)14(11)17-10(2)16/h7,9,11,13H,3-6,8H2,1-2H3/t11-,13+,15-/m0/s1.
What are the key properties of [(1S,8S,9R)-8-ethyl-12-oxatricyclo[7.2.1.01,6]dodeca-6,10-dien-7-yl] acetate?
[(1S,8S,9R)-8-ethyl-12-oxatricyclo[7.2.1.01,6]dodeca-6,10-dien-7-yl] acetate has a molecular weight of 248.32 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,8S,9R)-8-ethyl-12-oxatricyclo[7.2.1.01,6]dodeca-6,10-dien-7-yl] acetate is sourced from PubChem (CID 71726275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).