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1-Benzopyrylium, 2-(3,4-dihydroxy-5-methoxyphenyl)-3-(β-D-galactopyranosyloxy)-5,7-dihydroxy- structure
1-Benzopyrylium, 2-(3,4-dihydroxy-5-methoxyphenyl)-3-(β-D-galactopyranosyloxy)-5,7-dihydroxy- structure

1-Benzopyrylium, 2-(3,4-dihydroxy-5-methoxyphenyl)-3-(β-D-galactopyranosyloxy)-5,7-dihydroxy-

Iupac Name:[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl acetate
CAS No.:13035-61-5
Molecular Weight:318.278
1. Names and Identifiers
1.1 Name
1-Benzopyrylium, 2-(3,4-dihydroxy-5-methoxyphenyl)-3-(β-D-galactopyranosyloxy)-5,7-dihydroxy-
1.2 CAS No.
13035-61-5
1.3 CID
83064
1.4 Molecular Formula
C15H26O2 (isomer)
1.5 Inchi
InChI=1S/C13H18O9/c1-6(14)18-5-10-11(19-7(2)15)12(20-8(3)16)13(22-10)21-9(4)17/h10-13H,5H2,1-4H3/t10-,11-,12-,13-/m1/s1
1.6 InChkey
IHNHAHWGVLXCCI-FDYHWXHSSA-N
1.7 Canonical Smiles
CC(=O)OCC1C(C(C(O1)OC(=O)C)OC(=O)C)OC(=O)C
1.8 Isomers Smiles
CC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)OC(=O)C)OC(=O)C)OC(=O)C
2. Properties
3.1 Density
1.43±0.1 g/cm3(Predicted)
3.1 Melting point
79-84℃
3.1 Boiling point
392.0±17.0 °C(Predicted)
3.1 Refractive index
-14.5 ° (C=5, MeOH)
3.1 Vapour pressure
3.76E-06mmHg at 25°C
3.1 Precise Quality
318.09500
3.1 PSA
114.43000
3.1 logP
-0.29910
3. Safety and Handling
4.1 Risk Statements
36/37/38
4.1 Safety Statements
S24/25
4.1 RIDADR
40kgs
4.1 WGK Germany
3
4. 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

5. Computational chemical data
  • Molecular Weight:318.278g/mol
  • Molecular Formula:C15H26O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:318.09508215
  • Monoisotopic Mass:318.09508215
  • Complexity:458
  • Rotatable Bond Count:9
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:9
  • Topological Polar Surface Area:114
  • Heavy Atom Count:22
  • 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
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