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Home> Hot Product Listed C   > Cyclopentanecarboxylic acid, 2-(chlorocarbonyl)-, methyl ester, (1S-cis)- (9CI)
20501-56-8 structure

Cyclopentanecarboxylic acid, 2-(chlorocarbonyl)-, methyl ester, (1S-cis)- (9CI)

CAS No.:20501-56-8
Molecular Weight:421.578
Molecular Formula:C7H8CLNO3 (isomer)
Names and Identifiers
Synonyms

vvlaztkbjhxhgn-ritpcoansa-n

Inchi
InChI=1S/C24H39NO5/c1-5-25-11-22(12-28-2)7-6-18(30-4)24-14-8-13-16(29-3)10-23(27,19(14)20(13)26)15(21(24)25)9-17(22)24/h13-21,26-27H,5-12H2,1-4H3/t13-,14-,15+,16+,17-,18+,19-,20+,21?,22+,23+,24-/m1/s1
InChkey
BDCURAWBZJMFIK-FLDLCTCNSA-N
Canonical Smiles
CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6O)OC)O)OC)COC
Properties
Melting Point
151-152℃
Vapour
1.26E-13mmHg at 25°C
Refractive Index
1.588
Computational chemical data
  • Molecular Weight:421.578g/mol
  • Molecular Formula:C7H8CLNO3
  • Compound Is Canonicalized:True
  • Exact Mass:421.283
  • Monoisotopic Mass:421.283
  • Complexity:720
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:71.4A^2
  • Heavy Atom Count:30
  • Defined Atom Stereocenter Count:11
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB6OAAAAAAAAAAAAAAAAAAAAYMAAAA8YMEAB4gWAGAAAAAAHgAACAAAD3zhgAYCAAMABgAA AAAAAAAAAAAAAAAAAAAIAAAAEAIAgAAEQAAHAACAAAGQ8P8PgAAAAAAAAADQAAaUADQAAaAADQAA AA==
 
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