(1R,3S,4S,8R)-8-acetyl-3,4-dimethoxy-3-methylbicyclo[2.2.2]oct-5-en-2-one

C13H18O4 — CID 177467406

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

About (1R,3S,4S,8R)-8-acetyl-3,4-dimethoxy-3-methylbicyclo[2.2.2]oct-5-en-2-one

(1R,3S,4S,8R)-8-acetyl-3,4-dimethoxy-3-methylbicyclo[2.2.2]oct-5-en-2-one (PubChem CID 177467406) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is (1R,3S,4S,8R)-8-acetyl-3,4-dimethoxy-3-methylbicyclo[2.2.2]oct-5-en-2-one.

Molecular Properties

Compound Name(1R,3S,4S,8R)-8-acetyl-3,4-dimethoxy-3-methylbicyclo[2.2.2]oct-5-en-2-one
PubChem CID177467406
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name(1R,3S,4S,8R)-8-acetyl-3,4-dimethoxy-3-methylbicyclo[2.2.2]oct-5-en-2-one
SMILESCO[C@@]12C=C[C@@H](C[C@H]1C(C)=O)C(=O)[C@@]2(C)OC
InChIInChI=1S/C13H18O4/c1-8(14)10-7-9-5-6-13(10,17-4)12(2,16-3)11(9)15/h5-6,9-10H,7H2,1-4H3/t9-,10-,12+,13-/m0/s1
InChIKeySSDSAFNJXIGJRV-DJIHRAIXSA-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 (1R,3S,4S,8R)-8-acetyl-3,4-dimethoxy-3-methylbicyclo[2.2.2]oct-5-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,3S,4R,7S)-7-acetyl-3,4-dimethoxy-3-methylbicyclo[2.2.2]oct-5-en-2-one
CID 177397576
1-(4,4-dimethoxycyclohexa-2,5-dien-1-yl)ethanone
CID 22465105
(1S,4R,7R)-7-acetyl-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one
CID 101401918
1-(1-methyl-2-bicyclo[2.2.1]hept-5-enyl)ethanone
CID 45085861
(1R,4S,7S)-7-acetyl-1,3,3-trimethoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one
CID 10849484
1-[(1S,3R)-3-methoxy-2,2-dimethylcyclobutyl]ethanone
CID 164781608
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
(8S,9S,10S,13S,14S,17S)-17-acetyl-9,13-dimethyl-1,2,6,7,8,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 56842101
[(1S,3R,6R,7R)-3-methoxy-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl] acetate
CID 11096654
1-(1,2,2-trimethyl-3-bicyclo[3.1.0]hexanyl)ethanone
CID 70191080
methyl (1R,4S,6R)-2-methyl-3-oxo-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate
CID 101269122

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,8R)-8-acetyl-3,4-dimethoxy-3-methylbicyclo[2.2.2]oct-5-en-2-one?
The IUPAC name of (1R,3S,4S,8R)-8-acetyl-3,4-dimethoxy-3-methylbicyclo[2.2.2]oct-5-en-2-one (CID 177467406) is (1R,3S,4S,8R)-8-acetyl-3,4-dimethoxy-3-methylbicyclo[2.2.2]oct-5-en-2-one.
What is the SMILES notation for (1R,3S,4S,8R)-8-acetyl-3,4-dimethoxy-3-methylbicyclo[2.2.2]oct-5-en-2-one?
The canonical SMILES for (1R,3S,4S,8R)-8-acetyl-3,4-dimethoxy-3-methylbicyclo[2.2.2]oct-5-en-2-one is CO[C@@]12C=C[C@@H](C[C@H]1C(C)=O)C(=O)[C@@]2(C)OC.
What is the InChIKey of (1R,3S,4S,8R)-8-acetyl-3,4-dimethoxy-3-methylbicyclo[2.2.2]oct-5-en-2-one?
The InChIKey is SSDSAFNJXIGJRV-DJIHRAIXSA-N. The full InChI is InChI=1S/C13H18O4/c1-8(14)10-7-9-5-6-13(10,17-4)12(2,16-3)11(9)15/h5-6,9-10H,7H2,1-4H3/t9-,10-,12+,13-/m0/s1.
What are the key properties of (1R,3S,4S,8R)-8-acetyl-3,4-dimethoxy-3-methylbicyclo[2.2.2]oct-5-en-2-one?
(1R,3S,4S,8R)-8-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 (1R,3S,4S,8R)-8-acetyl-3,4-dimethoxy-3-methylbicyclo[2.2.2]oct-5-en-2-one is sourced from PubChem (CID 177467406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).