(1S,4R,7R)-7-acetyl-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one

C12H16O4 — CID 101401918

IUPAC(1S,4R,7R)-7-acetyl-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one
SMILESCOC1(OC)C(=O)[C@H]2C=C[C@H]1C[C@H]2C(C)=O
InChIInChI=1S/C12H16O4/c1-7(13)10-6-8-4-5-9(10)11(14)12(8,15-2)16-3/h4-5,8-10H,6H2,1-3H3/t8-,9-,10-/m0/s1
InChIKeyQDVKJPUYABRPAN-GUBZILKMSA-N
MW224.26 g/mol
LogP0.96
Rot. Bonds3

About (1S,4R,7R)-7-acetyl-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one

(1S,4R,7R)-7-acetyl-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one (PubChem CID 101401918) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (1S,4R,7R)-7-acetyl-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one.

Molecular Properties

Compound Name(1S,4R,7R)-7-acetyl-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one
PubChem CID101401918
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(1S,4R,7R)-7-acetyl-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one
SMILESCOC1(OC)C(=O)[C@H]2C=C[C@H]1C[C@H]2C(C)=O
InChIInChI=1S/C12H16O4/c1-7(13)10-6-8-4-5-9(10)11(14)12(8,15-2)16-3/h4-5,8-10H,6H2,1-3H3/t8-,9-,10-/m0/s1
InChIKeyQDVKJPUYABRPAN-GUBZILKMSA-N
XLogP0.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

methyl (1R,2S,4S)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 101401915
(1R,4R,7S)-7-acetyl-5-bromo-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one
CID 11023073
(1S,3S,4R,7S)-7-acetyl-3,4-dimethoxy-3-methylbicyclo[2.2.2]oct-5-en-2-one
CID 177397576
(1R,4R,7R)-3,3-dimethoxy-5-methyl-7-[(E)-1-trimethylsilyloxyprop-1-enyl]bicyclo[2.2.2]oct-5-en-2-one
CID 11336304
methyl (1S,2S,7R,8R)-6,6,12,12-tetramethoxy-5,11-dioxotricyclo[6.2.2.02,7]dodeca-3,9-diene-3-carboxylate
CID 101401913
(1R,4S,7S)-7-acetyl-1,3,3-trimethoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one
CID 10849484
(1R,2R,6R,7R)-8,8-dimethoxy-3-oxatricyclo[5.2.2.02,6]undec-10-en-9-one
CID 101086298
(1R,3S,4S,8R)-8-acetyl-3,4-dimethoxy-3-methylbicyclo[2.2.2]oct-5-en-2-one
CID 177467406
methyl (1R,4S,8R)-8-ethylsulfanyl-6,6-dimethoxy-5-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate
CID 11141116
(1R,2R,7S,8S)-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione
CID 101401921
methyl (1S,2S,6S,7R)-10,10-dimethoxy-4-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-9-carboxylate
CID 15425725
dimethyl (1S,4R,7S,8S)-7,8-diacetyloxybicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate
CID 11823946

Frequently Asked Questions

What is the IUPAC name of (1S,4R,7R)-7-acetyl-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one?
The IUPAC name of (1S,4R,7R)-7-acetyl-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one (CID 101401918) is (1S,4R,7R)-7-acetyl-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one.
What is the SMILES notation for (1S,4R,7R)-7-acetyl-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one?
The canonical SMILES for (1S,4R,7R)-7-acetyl-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one is COC1(OC)C(=O)[C@H]2C=C[C@H]1C[C@H]2C(C)=O.
What is the InChIKey of (1S,4R,7R)-7-acetyl-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one?
The InChIKey is QDVKJPUYABRPAN-GUBZILKMSA-N. The full InChI is InChI=1S/C12H16O4/c1-7(13)10-6-8-4-5-9(10)11(14)12(8,15-2)16-3/h4-5,8-10H,6H2,1-3H3/t8-,9-,10-/m0/s1.
What are the key properties of (1S,4R,7R)-7-acetyl-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one?
(1S,4R,7R)-7-acetyl-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one has a molecular weight of 224.26 g/mol, XLogP of 0.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,7R)-7-acetyl-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one is sourced from PubChem (CID 101401918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).