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4H-1-Benzopyran-4-one,3,5-bis(acetyloxy)-2-[3,4-bis(acetyloxy)phenyl]-2,3-dihydro-7-hydroxy-,(2R,3R)- structure
4H-1-Benzopyran-4-one,3,5-bis(acetyloxy)-2-[3,4-bis(acetyloxy)phenyl]-2,3-dihydro-7-hydroxy-,(2R,3R)- structure

4H-1-Benzopyran-4-one,3,5-bis(acetyloxy)-2-[3,4-bis(acetyloxy)phenyl]-2,3-dihydro-7-hydroxy-,(2R,3R)-

CAS No.:67906-32-5
Molecular Weight:362.37862
1. Names and Identifiers
1.1 Name
4H-1-Benzopyran-4-one,3,5-bis(acetyloxy)-2-[3,4-bis(acetyloxy)phenyl]-2,3-dihydro-7-hydroxy-,(2R,3R)-
1.2 CAS No.
67906-32-5
1.3 CID
106077
1.4 Molecular Formula
C18H16N2O3 (isomer)
1.5 Inchi
InChI=1S/C21H18N2O4/c1-13-7-9-15(10-8-13)23-19-12-16(20(24)25)18(11-17(19)21(26)27)22-14-5-3-2-4-6-14/h2-12,22-23H,1H3,(H,24,25)(H,26,27)
1.6 InChkey
SVKUUKYLRANQTP-UHFFFAOYSA-N
1.7 Canonical Smiles
CC1=CC=C(C=C1)NC2=CC(=C(C=C2C(=O)O)NC3=CC=CC=C3)C(=O)O
1.8 Isomers Smiles
CC1=CC=C(C=C1)NC2=CC(=C(C=C2C(=O)O)NC3=CC=CC=C3)C(=O)O
2. Properties
2.1 Refractive Index
1.718
3. Computational chemical data
  • Molecular Weight:362.37862g/mol
  • Molecular Formula:C18H16N2O3
  • Compound Is Canonicalized:True
  • XLogP3-AA:5.5
  • Exact Mass:362.12665706
  • Monoisotopic Mass:362.12665706
  • Complexity:512
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:98.7
  • Heavy Atom Count:27
  • 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