(1S,4R)-3,3-dimethoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one

C11H16O3 — CID 25227881

IUPAC(1S,4R)-3,3-dimethoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one
SMILESCOC1(OC)C(=O)[C@@H]2C=C(C)[C@H]1CC2
InChIInChI=1S/C11H16O3/c1-7-6-8-4-5-9(7)11(13-2,14-3)10(8)12/h6,8-9H,4-5H2,1-3H3/t8-,9+/m0/s1
InChIKeyRBYODKFYDYOTIP-DTWKUNHWSA-N
MW196.25 g/mol
LogP1.53
Rot. Bonds2

About (1S,4R)-3,3-dimethoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one

(1S,4R)-3,3-dimethoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one (PubChem CID 25227881) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (1S,4R)-3,3-dimethoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one.

Molecular Properties

Compound Name(1S,4R)-3,3-dimethoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one
PubChem CID25227881
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(1S,4R)-3,3-dimethoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one
SMILESCOC1(OC)C(=O)[C@@H]2C=C(C)[C@H]1CC2
InChIInChI=1S/C11H16O3/c1-7-6-8-4-5-9(7)11(13-2,14-3)10(8)12/h6,8-9H,4-5H2,1-3H3/t8-,9+/m0/s1
InChIKeyRBYODKFYDYOTIP-DTWKUNHWSA-N
XLogP1.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,8S)-10,10-dimethoxytricyclo[6.2.2.01,6]dodec-2-en-9-one
CID 134964258
(1R,4R,7R)-3,3-dimethoxy-5-methyl-7-prop-1-en-2-ylbicyclo[2.2.2]oct-5-en-2-one
CID 11241838
(1R,4R)-6-butyl-3,3-dimethoxybicyclo[2.2.2]octa-5,7-dien-2-one
CID 101401925
3-But-2-en-2-yl-4,4-dimethoxycyclohexan-1-one
CID 57102796
3-[(E)-but-2-en-2-yl]-4,4-dimethoxycyclohexan-1-one
CID 141972305
(1R,4R,7S)-7-ethenyl-3,3-dimethoxy-5,7-dimethylbicyclo[2.2.2]oct-5-en-2-one
CID 10933486
(1R,2S,6R,7S)-9,9-dimethoxy-10-methyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
CID 11075350
(1R,4S,7S)-7-acetyl-3,3-dimethoxy-6-methylbicyclo[2.2.2]oct-5-en-2-one
CID 11139169
(1R,4R,7R)-3,3-dimethoxy-5-methyl-7-propanoylbicyclo[2.2.2]oct-5-en-2-one
CID 11242198
(1S,4R)-6-butyl-3,3-dimethoxybicyclo[2.2.2]octa-5,7-dien-2-one
CID 11536006
(1S,2R,6S,7R)-9,9-dimethoxy-10-methyltricyclo[5.2.2.02,6]undec-10-en-8-one
CID 11701442
3,3-Dimethoxy-4,4a,5,6,7,8-hexahydronaphthalen-2-one
CID 14386769

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-3,3-dimethoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one?
The IUPAC name of (1S,4R)-3,3-dimethoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one (CID 25227881) is (1S,4R)-3,3-dimethoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one.
What is the SMILES notation for (1S,4R)-3,3-dimethoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one?
The canonical SMILES for (1S,4R)-3,3-dimethoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one is COC1(OC)C(=O)[C@@H]2C=C(C)[C@H]1CC2.
What is the InChIKey of (1S,4R)-3,3-dimethoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one?
The InChIKey is RBYODKFYDYOTIP-DTWKUNHWSA-N. The full InChI is InChI=1S/C11H16O3/c1-7-6-8-4-5-9(7)11(13-2,14-3)10(8)12/h6,8-9H,4-5H2,1-3H3/t8-,9+/m0/s1.
What are the key properties of (1S,4R)-3,3-dimethoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one?
(1S,4R)-3,3-dimethoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one has a molecular weight of 196.25 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-3,3-dimethoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one is sourced from PubChem (CID 25227881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).