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Home> Encyclopedia > Hot Product Listed 5   > 5,9-Metheno-9H-pyrrolo[3,2-b][1,5,8]oxadiazacyclopentadecine-13,16(1H,12H)-dione,1-[2-(dimethylamino...
842964-32-3 structure

5,9-Metheno-9H-pyrrolo[3,2-b][1,5,8]oxadiazacyclopentadecine-13,16(1H,12H)-dione,1-[2-(dimethylamino)-1-oxo-3-phenylpropyl]-2,3,3a,14,15,16a-hexahydro-8-hydroxy-14-(1-methylpropyl)-(9CI)

Iupac Name:2-(4-methylphenyl)-5-(2-methylsulfanylethyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CAS No.:842964-32-3
Molecular Weight:338.469
Molecular Formula:C21H20O8 (isomer)
Names and Identifiers
Synonyms

Daechuine S26

Inchi
InChI=1S/C20H22N2OS/c1-14-7-9-15(10-8-14)17-13-18-16-5-3-4-6-19(16)23-20(11-12-24-2)22(18)21-17/h3-10,18,20H,11-13H2,1-2H3
InChkey
PACSKYNGPFMXIT-UHFFFAOYSA-N
Canonical Smiles
CC1=CC=C(C=C1)C2=NN3C(C2)C4=CC=CC=C4OC3CCSC
Properties
Density
2.28
Boiling Point
433.7°C at 760 mmHg
Flash Point
383.8°C
Computational chemical data
  • Molecular Weight:338.469g/mol
  • Molecular Formula:C21H20O8
  • Compound Is Canonicalized:True
  • Exact Mass:338.145
  • Monoisotopic Mass:338.145
  • Complexity:461
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:4
  • Heavy Atom Count:24
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:2
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
 
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