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

C13H18O4 — CID 177397576

IUPAC(1S,3S,4R,7S)-7-acetyl-3,4-dimethoxy-3-methylbicyclo[2.2.2]oct-5-en-2-one
SMILESCO[C@]12C=C[C@H](C(=O)[C@@]1(C)OC)[C@@H](C(C)=O)C2
InChIInChI=1S/C13H18O4/c1-8(14)10-7-13(17-4)6-5-9(10)11(15)12(13,2)16-3/h5-6,9-10H,7H2,1-4H3/t9-,10+,12+,13-/m0/s1
InChIKeyUUOLGKXVUOQMLL-YGNMPJRFSA-N
MW238.28 g/mol
LogP1.14
Rot. Bonds3

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

(1S,3S,4R,7S)-7-acetyl-3,4-dimethoxy-3-methylbicyclo[2.2.2]oct-5-en-2-one (PubChem CID 177397576) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is (1S,3S,4R,7S)-7-acetyl-3,4-dimethoxy-3-methylbicyclo[2.2.2]oct-5-en-2-one.

Molecular Properties

Compound Name(1S,3S,4R,7S)-7-acetyl-3,4-dimethoxy-3-methylbicyclo[2.2.2]oct-5-en-2-one
PubChem CID177397576
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name(1S,3S,4R,7S)-7-acetyl-3,4-dimethoxy-3-methylbicyclo[2.2.2]oct-5-en-2-one
SMILESCO[C@]12C=C[C@H](C(=O)[C@@]1(C)OC)[C@@H](C(C)=O)C2
InChIInChI=1S/C13H18O4/c1-8(14)10-7-13(17-4)6-5-9(10)11(15)12(13,2)16-3/h5-6,9-10H,7H2,1-4H3/t9-,10+,12+,13-/m0/s1
InChIKeyUUOLGKXVUOQMLL-YGNMPJRFSA-N
XLogP1.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,3S,4R,7S)-7-acetyl-3,4-dimethoxy-3-methylbicyclo[2.2.2]oct-5-en-2-one with MolForge

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Related Compounds

(1S,4R,7R)-7-acetyl-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one
CID 101401918
(1R,3S,4S,8R)-8-acetyl-3,4-dimethoxy-3-methylbicyclo[2.2.2]oct-5-en-2-one
CID 177467406
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
1-[(1S,2R)-2-acetyl-4,4-dimethylcyclopentyl]ethanone
CID 164669308
1-(4,4-dimethoxycyclohexa-2,5-dien-1-yl)ethanone
CID 22465105
methyl (4R,6S)-4,6-dimethyl-5-oxobicyclo[2.2.2]octane-2-carboxylate
CID 167093040
methyl (1R,2R,4R,6S)-4,6-dimethyl-5-oxobicyclo[2.2.2]octane-2-carboxylate
CID 11424356
methyl 2-(1-methyl-4-oxocyclopent-2-en-1-yl)acetate
CID 13163800
methyl 5-cyclopentyloxy-7-oxobicyclo[2.2.1]hept-2-ene-1-carboxylate
CID 175973730
methyl (1S,6R)-6-acetylcyclohex-3-ene-1-carboxylate
CID 57166467
(4S)-4-hydroxy-3-methoxy-2,6,6-trimethylcyclohex-2-en-1-one
CID 58913849

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R,7S)-7-acetyl-3,4-dimethoxy-3-methylbicyclo[2.2.2]oct-5-en-2-one?
The IUPAC name of (1S,3S,4R,7S)-7-acetyl-3,4-dimethoxy-3-methylbicyclo[2.2.2]oct-5-en-2-one (CID 177397576) is (1S,3S,4R,7S)-7-acetyl-3,4-dimethoxy-3-methylbicyclo[2.2.2]oct-5-en-2-one.
What is the SMILES notation for (1S,3S,4R,7S)-7-acetyl-3,4-dimethoxy-3-methylbicyclo[2.2.2]oct-5-en-2-one?
The canonical SMILES for (1S,3S,4R,7S)-7-acetyl-3,4-dimethoxy-3-methylbicyclo[2.2.2]oct-5-en-2-one is CO[C@]12C=C[C@H](C(=O)[C@@]1(C)OC)[C@@H](C(C)=O)C2.
What is the InChIKey of (1S,3S,4R,7S)-7-acetyl-3,4-dimethoxy-3-methylbicyclo[2.2.2]oct-5-en-2-one?
The InChIKey is UUOLGKXVUOQMLL-YGNMPJRFSA-N. The full InChI is InChI=1S/C13H18O4/c1-8(14)10-7-13(17-4)6-5-9(10)11(15)12(13,2)16-3/h5-6,9-10H,7H2,1-4H3/t9-,10+,12+,13-/m0/s1.
What are the key properties of (1S,3S,4R,7S)-7-acetyl-3,4-dimethoxy-3-methylbicyclo[2.2.2]oct-5-en-2-one?
(1S,3S,4R,7S)-7-acetyl-3,4-dimethoxy-3-methylbicyclo[2.2.2]oct-5-en-2-one has a molecular weight of 238.28 g/mol, XLogP of 1.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R,7S)-7-acetyl-3,4-dimethoxy-3-methylbicyclo[2.2.2]oct-5-en-2-one is sourced from PubChem (CID 177397576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).