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Home> Hot Product Listed 4   > [4,8'-Bi-2H-1-benzopyran]-3,3',5,5',7,7'-hexol,8-[(2S,3R,4S,8S,14R,15R)-2,8-bis(3,4-dihydroxyphenyl)...
1325210-64-7 structure

[4,8'-Bi-2H-1-benzopyran]-3,3',5,5',7,7'-hexol,8-[(2S,3R,4S,8S,14R,15R)-2,8-bis(3,4-dihydroxyphenyl)-3,4-dihydro-3,5,11,13,15-pentahydroxy-8,14-methano-2H,14H-1-benzopyrano[7,8-d][1,3]benzodioxocin-4-yl]-2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-,(2R,2'R,3R,3'R,4S)- (9CI)

Iupac Name:4-(4-isocyanatophenyl)morpholin-3-one
CAS No.:1325210-64-7
Molecular Weight:218.212g/mol
Molecular Formula: (isomer)
Names and Identifiers
Synonyms

(+)-Aesculitannin F [4,8'-Bi-2H-1-benzopyran]-3,3',5,5',7,7'-hexol,8-[2,8-bis(3,4-dihydroxyphenyl)-3,4-dihydro-3,5,11,13,15-pentahydroxy-8,14-methano-2H,14H-1-benzopyrano[7,8-d][1,3]benzodioxocin-4-yl]-2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-,[2S-[2a,3b,4a[2S*,3S*,4R*(2'S*,3'S*)],8a,14a,15S*]]- 8,14-Methano-2H,14H-1-benzopyrano[7,8-d][1,3]benzodioxocin,[4,8'-bi-2H-1-benzopyran]-3,3',5,5',7,7'-hexol deriv. aesculitannin f

Inchi
InChI=1S/C11H10N2O3/c14-8-12-9-1-3-10(4-2-9)13-5-6-16-7-11(13)15/h1-4H,5-7H2
InChkey
JRNZFWQRNLXFTR-UHFFFAOYSA-N
Canonical Smiles
C1COCC(=O)N1C2=CC=C(C=C2)N=C=O
Properties
Boiling Point
565.6°C at 760 mmHg
Flash Point
177.4°C
Computational chemical data
  • Molecular Weight:218.212g/molg/mol
  • Molecular Formula:
  • Compound Is Canonicalized:True
  • Exact Mass:218.069
  • Monoisotopic Mass:218.069
  • Complexity:304
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:59A^2
  • Heavy Atom Count:16
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccBzMAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgAAAAAACAjhkAYwwIMABACo ACVSVAKCAAAhAgAIiABIZIgKICLAkZWHIAhghgDYyAcQAAAAAACAAAAAAAAAAQAAAAAAAAAAAAAA AA==
 
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