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Home> Encyclopedia > Hot Product Listed 5   > 5-Heptenoic acid,7-[3-[[2-hydroxy-3-(4-methoxyphenyl)propyl]amino]-6,6-dimethylbicyclo[3.1.1]hept-2-...
9005-25-8 structure

5-Heptenoic acid,7-[3-[[2-hydroxy-3-(4-methoxyphenyl)propyl]amino]-6,6-dimethylbicyclo[3.1.1]hept-2-yl]-

Iupac Name:(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CAS No.:9005-25-8
Molecular Formula:C23H34O5 (isomer)
Names and Identifiers
Synonyms

9,10-dimethylmethano-11,12-methano-16-(4-methoxyphenyl)-13,14-dihydro-13-aza-15-tetranorthromboxane A2

Inchi
InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1
InChkey
GUBGYTABKSRVRQ-ASMJPISFSA-N
Canonical Smiles
C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O
Isomers Smiles
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]
2O)O)O)CO)O)O)O)O
Properties
Density
0.98g/cm3
Melting Point
256-258°C
Boiling Point
748.8°C at 760 mmHg
Vapour
0mmHg at 25°C
Refractive Index
1.652
Flash Point
172°C
HS Code
11081100
Safety and Handling
Risk Statements
36-20/21/22
Safety Statements
26-24/25
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:g/mol
  • Molecular Formula:C23H34O5
  • Compound Is Canonicalized:True
  • Exact Mass:342.116
  • Monoisotopic Mass:342.116
  • Complexity:382
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:8
  • Hydrogen Bond Acceptor Count:11
  • Topological Polar Surface Area:190A^2
  • Heavy Atom Count:23
  • Defined Atom Stereocenter Count:10
  • 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: AAADceBwPAAAAAAAAAAAAAAAAAAAAAAAAAAkSAAAAAAAAAAAAAAAGgAACAAACBSwgAMACAAABgAA AAAAAAAAAAAAAAAAAAAAAAAREAIAAAAiQAAFAAAHAAHAYAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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