4-ethyl-5-hydroxy-3-oxatricyclo[6.2.2.02,7]dodeca-4,9-dien-6-one

C13H16O3 — CID 59955759

IUPAC4-ethyl-5-hydroxy-3-oxatricyclo[6.2.2.02,7]dodeca-4,9-dien-6-one
SMILESCCC1=C(O)C(=O)C2C3C=CC(CC3)C2O1
InChIInChI=1S/C13H16O3/c1-2-9-11(14)12(15)10-7-3-5-8(6-4-7)13(10)16-9/h3,5,7-8,10,13-14H,2,4,6H2,1H3
InChIKeyRLDCWAGCOYKVDB-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.35
Rot. Bonds1

About 4-ethyl-5-hydroxy-3-oxatricyclo[6.2.2.02,7]dodeca-4,9-dien-6-one

4-ethyl-5-hydroxy-3-oxatricyclo[6.2.2.02,7]dodeca-4,9-dien-6-one (PubChem CID 59955759) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 4-ethyl-5-hydroxy-3-oxatricyclo[6.2.2.02,7]dodeca-4,9-dien-6-one.

Molecular Properties

Compound Name4-ethyl-5-hydroxy-3-oxatricyclo[6.2.2.02,7]dodeca-4,9-dien-6-one
PubChem CID59955759
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name4-ethyl-5-hydroxy-3-oxatricyclo[6.2.2.02,7]dodeca-4,9-dien-6-one
SMILESCCC1=C(O)C(=O)C2C3C=CC(CC3)C2O1
InChIInChI=1S/C13H16O3/c1-2-9-11(14)12(15)10-7-3-5-8(6-4-7)13(10)16-9/h3,5,7-8,10,13-14H,2,4,6H2,1H3
InChIKeyRLDCWAGCOYKVDB-UHFFFAOYSA-N
XLogP2.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Ethyl-3-oxatricyclo[6.2.2.02,7]dodec-9-ene-5,6-dione
CID 91546670
3,8-Dimethyl-4a,5,6,6a,7,8,9,10,10a,10b-decahydrobenzo[f]chromen-1-one
CID 145789233
(7S)-9-hydroxy-11-methoxy-9-methyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
CID 146187574
Cyclohexa-1,3-diene;4-ethyl-5-hydroxy-3-oxatricyclo[6.2.2.02,7]dodeca-4,9-dien-6-one
CID 159164812
(5R,8S)-8a-hydroxy-1-methoxy-5-methyl-8-propan-2-yl-1,4a,5,6,7,8-hexahydronaphthalen-2-one
CID 11128788
(1S,3S,4S,7S)-7-ethoxy-3-hydroxy-3,4-dimethylbicyclo[2.2.2]oct-5-en-2-one
CID 25265894
(1S,3S,4S,7S)-7-ethoxy-3-hydroxy-5-methyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one
CID 100929161
(1S,3S,4S,7S)-7-ethoxy-3-hydroxy-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one
CID 100929192

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-hydroxy-3-oxatricyclo[6.2.2.02,7]dodeca-4,9-dien-6-one?
The IUPAC name of 4-ethyl-5-hydroxy-3-oxatricyclo[6.2.2.02,7]dodeca-4,9-dien-6-one (CID 59955759) is 4-ethyl-5-hydroxy-3-oxatricyclo[6.2.2.02,7]dodeca-4,9-dien-6-one.
What is the SMILES notation for 4-ethyl-5-hydroxy-3-oxatricyclo[6.2.2.02,7]dodeca-4,9-dien-6-one?
The canonical SMILES for 4-ethyl-5-hydroxy-3-oxatricyclo[6.2.2.02,7]dodeca-4,9-dien-6-one is CCC1=C(O)C(=O)C2C3C=CC(CC3)C2O1.
What is the InChIKey of 4-ethyl-5-hydroxy-3-oxatricyclo[6.2.2.02,7]dodeca-4,9-dien-6-one?
The InChIKey is RLDCWAGCOYKVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-2-9-11(14)12(15)10-7-3-5-8(6-4-7)13(10)16-9/h3,5,7-8,10,13-14H,2,4,6H2,1H3.
What are the key properties of 4-ethyl-5-hydroxy-3-oxatricyclo[6.2.2.02,7]dodeca-4,9-dien-6-one?
4-ethyl-5-hydroxy-3-oxatricyclo[6.2.2.02,7]dodeca-4,9-dien-6-one has a molecular weight of 220.27 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-hydroxy-3-oxatricyclo[6.2.2.02,7]dodeca-4,9-dien-6-one is sourced from PubChem (CID 59955759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).