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Home> Encyclopedia > Hot Product Listed F   > furan-2,5-dione,prop-2-en-1-ol,styrene
76122-57-1 structure

furan-2,5-dione,prop-2-en-1-ol,styrene

Iupac Name:(6aR,11aR)-10-(3-hydroxy-3-methylbutyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
CAS No.:76122-57-1
Molecular Weight:342.391
Molecular Formula:C11H11CL2NO (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C20H22O5/c1-20(2,23)8-7-13-16(22)6-5-12-15-10-24-17-9-11(21)3-4-14(17)19(15)25-18(12)13/h3-6,9,15,19,21-23H,7-8,10H2,1-2H3/t15-,19-/m0/s1
InChkey
KSSHIKBOZWMDTR-KXBFYZLASA-N
Canonical Smiles
CC(C)(CCC1=C(C=CC2=C1OC3C2COC4=C3C=CC(=C4)O)O)O
Properties
Density
1.294
Flash Point
115.5°C
Computational chemical data
  • Molecular Weight:342.391g/mol
  • Molecular Formula:C11H11CL2NO
  • Compound Is Canonicalized:True
  • Exact Mass:342.147
  • Monoisotopic Mass:342.147
  • Complexity:481
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:79.2A^2
  • Heavy Atom Count:25
  • Defined Atom Stereocenter Count:2
  • 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: AAADceB4OAAAAAAAAAAAAAAAAAAAASAAAAA0YIAAAAAAAEiRQAAAGgAACAAADVSgmAIyBoAABgCA AiBCAAACCAAgIAAIiAAGCIgMJyKGMRqCeCClwBUIuAfA4PwOoAACCAAIAABAAAQQABAAAAAAAAAA AA==
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