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Home> Encyclopedia > Hot Product Listed 7   > 7-Oxatricyclo[4.3.0.03,9]nonan-8-one,9-[(benzoyloxy)methyl]-1-(b-D-glucopyranosyloxy)-4-hydroxy-6-me...
39011-90-0 structure

7-Oxatricyclo[4.3.0.03,9]nonan-8-one,9-[(benzoyloxy)methyl]-1-(b-D-glucopyranosyloxy)-4-hydroxy-6-methyl-, (1R,3R,4R,6S)-

CAS No.:39011-90-0
Molecular Weight:480.466
Molecular Formula:C23H28O11 (isomer)
Names and Identifiers
Synonyms

(1R,3R,4R,6S,9S)-9-[(Benzoyloxy)Methyl]-1-(beta-D-glucopyranosyloxy)-4-hydroxy-6-Methyl-7-oxatricyclo[4.3.0.03,9]nonan-8-one 7-Oxatricyclo[4.3.0.03,9]nonan-8-one,9-[(benzoyloxy)methyl]-1-(b-D-glucopyranosyloxy)-4-hydroxy-6-methyl-, [1R-(1R*,4R*)]- 9-((Benzoyloxy)methyl)-1-(beta-D-glucopyranosyloxy)-4-hydroxy-6-methyl-7-oxatricyclononan-8-one ALBIFLORIN Albiflorin 9-((Benzoyloxy)methyl)-1-(beta-D-glucopyranosyloxy)-4-hydroxy-6-methyl-7-oxatricyclononan-8-one Albiflorin std Albiflorin, 98%, from Paeonia lactiflora Pall. Albiflorin, froM Paeonia lactiflora

Inchi
InChI=1S/C23H28O11/c1-21-8-13(25)12-7-23(21,33-19-17(28)16(27)15(26)14(9-24)32-19)22(12,20(30)34-21)10-31-18(29)11-5-3-2-4-6-11/h2-6,12-17,19,24-28H,7-10H2,1H3/t12-,13-,14+,15+,16-,17+,19+,21-,22-,23-/m0/s1
InChkey
QQUHMASGPODSIW-OWBAKYCGSA-N
Canonical Smiles
CC12CC(C3CC1(C3(C(=O)O2)COC(=O)C4=CC=CC=C4)OC5C(C(C(C(O5)CO)O)O)O)O
Isomers Smiles
CC12CC(C3CC1(C3(C(=O)O2)COC(=O)C4=CC=CC=C4)O[C@H]5[C@@H]([C@H]([C@@H](
[C@H](O5)CO)O)O)O)O
Properties
Appearance
White powder
Density
1.58
Boiling Point
722.1 °C at 760 mmHg
Refractive Index
1.662
Flash Point
248.9 °C
Safety and Handling
Safety Statements
24/25
Specification

 Albiflorin (39011-90-0) is belong to the group of paeoniflorin which also can be called for 9-((Benzoyloxy)methyl)-1-(beta-D-glucopyranosyloxy)-4-hydroxy-6-methyl-7-oxatricyclononan-8-one ; 4-hydroxy-6-methyl-, (1R, 3R, 4R, 6S)-;7-Oxatricyclo [4.3.0.03,9] nonan-8-one, 9- ; [(benzoyloxy)methyl]-1-(β-D-glucopyranosyloxy)- .

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:480.466g/mol
  • Molecular Formula:C23H28O11
  • Compound Is Canonicalized:True
  • Exact Mass:480.163
  • Monoisotopic Mass:480.163
  • Complexity:830
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:5
  • Hydrogen Bond Acceptor Count:11
  • Topological Polar Surface Area:172A^2
  • Heavy Atom Count:34
  • 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: AAADceB4PAAAAAAAAAAAAAAAAABgASAAAAA0YMEABIAAAAABAAAAGgAACAAAD1SwmAMyCIAABgCI AiDSCAACAAAkAAAIiAEACMgZNjaANRiicQAl4AEPqYfK7PzPgAAAAAAAAADCAAYQADCAAAAAAAAA AA==
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