Home > Compound List > Compound details
1172-63-0 molecular structure
click picture or here to close

(1S)-2-methyl-4-oxo-3-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl (1R,3R)-3-[(1E)-3-methoxy-2-methyl-3-oxoprop-1-en-1-yl]-2,2-dimethylcyclopropane-1-carboxylate

ChemBase ID: 172009
Molecular Formular: C22H30O5
Molecular Mass: 374.4706
Monoisotopic Mass: 374.20932406
SMILES and InChIs

SMILES:
[C@H]1(C(=C(C(=O)C1)C/C=C\CC)C)OC(=O)[C@@H]1[C@H](C1(C)C)/C=C(\C)/C(=O)OC
Canonical SMILES:
CC/C=C\CC1=C(C)[C@H](CC1=O)OC(=O)[C@@H]1[C@H](C1(C)C)/C=C(/C(=O)OC)\C
InChI:
InChI=1S/C22H30O5/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6/h8-9,11,16,18-19H,7,10,12H2,1-6H3/b9-8-,13-11+/t16-,18+,19+/m1/s1
InChIKey:
WKNSDDMJXANVMK-XIGJTORUSA-N

Cite this record

CBID:172009 http://www.chembase.cn/molecule-172009.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S)-2-methyl-4-oxo-3-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl (1R,3R)-3-[(1E)-3-methoxy-2-methyl-3-oxoprop-1-en-1-yl]-2,2-dimethylcyclopropane-1-carboxylate
IUPAC Traditional name
jasmolin II
Synonyms
(1R,3R)-3-[(1E)-3-Methoxy-2-methyl-3-oxo-1-propen-1-yl]-2,2-dimethylcyclopropanecarboxylic Acid (1S)-2-Methyl-4-oxo-3-(2Z)-2-penten-1-yl-2-cyclopenten-1-yl Ester
Jasmolin II
CAS Number
1172-63-0
PubChem SID
164227919
PubChem CID
12304690

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC J210505 external link Add to cart
PubChem 12304690 external link
Data Source Data ID Price
TRC
J210505 external link Add to cart Please log in.
Data Source Data ID
PubChem 12304690 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.08816  H Acceptors
H Donor LogD (pH = 5.5) 4.458314 
LogD (pH = 7.4) 4.458314  Log P 4.458314 
Molar Refractivity 105.4708 cm3 Polarizability 40.674923 Å3
Polar Surface Area 69.67 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - J210505 external link
An active insecticidal constituent of pyrethrum flowers.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Okey, A., et al.: Pharmacol. Ther., 45, 241 (1990)
  • • Barter, R., et al.: Toxicol. Appl. Pharmacol., 113, 36 (1990)
  • • Hood, A., et al.: Toxicol. Sci., 49, 263 (1990)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle