Guidechem | China Chemical Manufacturers,suppliers,B2B Marketplace
Encyclop..
  • Products
  • Encyclopedia
  • Buy offers
  • Suppliers
Home> Encyclopedia >
Cyclopropanecarboxylicacid, 3-(3-methoxy-2-methyl-3-oxo-1-propenyl)-2,2-dimethyl-,3-[(3-ethenyloxiranyl)methyl]-2-methyl-4-oxo-2-cyclopenten-1-yl ester, [2R-[2a[S*[1R*,3R*(E)]],3a]]- (9CI) structure
Cyclopropanecarboxylicacid, 3-(3-methoxy-2-methyl-3-oxo-1-propenyl)-2,2-dimethyl-,3-[(3-ethenyloxiranyl)methyl]-2-methyl-4-oxo-2-cyclopenten-1-yl ester, [2R-[2a[S*[1R*,3R*(E)]],3a]]- (9CI) structure

Cyclopropanecarboxylicacid, 3-(3-methoxy-2-methyl-3-oxo-1-propenyl)-2,2-dimethyl-,3-[(3-ethenyloxiranyl)methyl]-2-methyl-4-oxo-2-cyclopenten-1-yl ester, [2R-[2a[S*[1R*,3R*(E)]],3a]]- (9CI)

Iupac Name:[3-[[(2R,3S)-3-ethenyloxiran-2-yl]methyl]-2-methyl-4-oxocyclopent-2-en-1-yl] (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CAS No.:131484-68-9
Molecular Weight:388.45412
1. Names and Identifiers
1.1 Name
Cyclopropanecarboxylicacid, 3-(3-methoxy-2-methyl-3-oxo-1-propenyl)-2,2-dimethyl-,3-[(3-ethenyloxiranyl)methyl]-2-methyl-4-oxo-2-cyclopenten-1-yl ester, [2R-[2a[S*[1R*,3R*(E)]],3a]]- (9CI)
1.2 Synonyms

[3-[[(2R,3S)-3-ethenyloxiran-2-yl]methyl]-2-methyl-4-oxocyclopent-2-en-1-yl] (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate 131380-56-8 131484-68-9 3-{[(2R,3S)-3-ethenyloxiran-2-yl]methyl}-2-methyl-4-oxocyclopent-2-en-1-yl (1R,3R)-3-[(1E)-3-methoxy-2-methyl-3-oxoprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate AC1O5XTB

1.3 CAS No.
131484-68-9
1.4 CID
6442753
1.5 Molecular Formula
C22H28O6 (isomer)
1.6 Inchi
InChI=1S/C22H28O6/c1-7-16-18(27-16)9-13-12(3)17(10-15(13)23)28-21(25)19-14(22(19,4)5)8-11(2)20(24)26-6/h7-8,14,16-19H,1,9-10H2,2-6H3/b11-8+/t14-,16+,17?,18-,19+/m1/s1
1.7 InChkey
STJYSLQTFPXQAP-IJOCPTEBSA-N
1.8 Canonical Smiles
CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C(=O)OC)CC3C(O3)C=C
1.9 Isomers Smiles
CC1=C(C(=O)CC1OC(=O)[C@@H]2[C@H](C2(C)C)/C=C(\C)/C(=O)OC)C[C@@H]3[C@@H](O3)C=C
2. Properties
2.1 Density
1.18
2.2 Boiling Point
497.9°Cat760mmHg
2.3 Flash Point
215.2°C
3. Computational chemical data
  • Molecular Weight:388.45412g/mol
  • Molecular Formula:C22H28O6
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:388.18858861
  • Monoisotopic Mass:388.18858861
  • Complexity:787
  • Rotatable Bond Count:9
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:82.2
  • Heavy Atom Count:28
  • Defined Atom Stereocenter Count:4
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1