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Home> Hot Product Listed B   > BAS 06320616
129228-55-3 structure

BAS 06320616

Iupac Name:(Z)-7-[(2R,3S,4S)-4-hydroxy-2-[(1E,5Z)-3-hydroxyocta-1,
5-dienyl]-6-oxooxan-3-yl]hept-5-enoic acid
CAS No.:129228-55-3
Molecular Weight:366.4486
Molecular Formula:C11H20N2O3S (isomer)
Names and Identifiers
Synonyms

[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-n-benzamide 1-(4-methoxyphenyl)-5-oxo-n-phenylpyrrolidine-3-carboxamide 1-(4-methoxy-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid phenylamide AC1MK9VJ AKOS000340466 AKOS016758512 HMS1555B06 IDI1_033074 MCULE-8007411090 MOLPORT-001-498-626 OPREA1_105458 sr-01000452254 ST059969 STK169030 TIMTEC1_007420

Inchi
InChI=1/C20H30O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h3-4,6-7,12-13,15-18,21-22H,2,5,8-11,14H2,1H3,(H,23,24)/b6-3-,7-4-,13-12+/t15?,16-,17-,18+/m0/s1
Canonical Smiles
CCC=CCC(C=CC1C(C(CC(=O)O1)O)CC=CCCCC(=O)O)O
Isomers Smiles
CC/C=C\CC(/C=C/[C@@H]1[C@H]([C@H](CC(=O)O1)O)C/C=C\CCCC(=O)O)O
Properties
Vapour
5.99E-17mmHg at 25°C
Refractive Index
1.566
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:366.4486g/mol
  • Molecular Formula:C11H20N2O3S
  • Exact Mass:366.204239
  • Monoisotopic Mass:366.204239
  • Complexity:522
  • Rotatable Bond Count:11
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:104
  • Heavy Atom Count:26
  • Defined Atom Stereocenter Count:3
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:3
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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