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Home> Hot Product Listed 1   > (1S,2S,5R,6R)-5-fluoro-2-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptane
23454-33-3 structure

(1S,2S,5R,6R)-5-fluoro-2-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptane

Iupac Name:cyclohexylmethyl [(8S,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl] carbonate
CAS No.:23454-33-3
Molecular Weight:410.554
Molecular Formula:C12H10F3N3O2S (isomer)
Names and Identifiers
Synonyms

(1R,2R,5S,6S)-2-fluoro-5-phenylmethoxy-4,7-dioxabicyclo[4.1.0]heptane 2-(benzyloxy)-5-fluoro-3,7-dioxabicyclo[4.1.0]heptane AC1L427J benzyl-2,3-anhydro-4-o-trifluoromethylsulfonyl-d-pyranoside beta-d-lyxopyranoside, phenylmethyl 2,3-anhydro-4-deoxy-4-fluoro-

Inchi
InChI=1S/C26H34O4/c1-26-14-13-21-20-10-8-19(27)15-18(20)7-9-22(21)23(26)11-12-24(26)30-25(28)29-16-17-5-3-2-4-6-17/h13-15,17,22-24H,2-12,16H2,1H3/t22-,23+,24+,26+/m1/s1
InChkey
GQJSFWYQKNQCIK-APFRJGHOSA-N
Canonical Smiles
CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2OC(=O)OCC5CCCCC5
Properties
Density
1.131
Vapour
1.01E-14mmHg at 25°C
Refractive Index
1.572
Flash Point
173.9°C
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:410.554g/mol
  • Molecular Formula:C12H10F3N3O2S
  • Compound Is Canonicalized:True
  • Exact Mass:410.246
  • Monoisotopic Mass:410.246
  • Complexity:813
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:52.6A^2
  • Heavy Atom Count:30
  • Defined Atom Stereocenter Count:4
  • 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: AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwQIEAAAAAAECAAAAAGgAAAAAADxSggAICCAAABACI AqBSCAAAAAAgAAAICAEAAEgYABIAAQAgAAAEwAAMgQOIyPCPgAAAAAAAAAAAAAAAAAAAAIAADAAA AA==
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