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Z333788178 structure
Z333788178 structure

Z333788178

Iupac Name:(2R,3R,4S,5S,6R)-2-[2-(1,3-benzodioxol-5-yl)-3-hydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CAS No.:188894-19-1
Molecular Weight:358.343
1. Names and Identifiers
1.1 Name
Z333788178
1.2 Synonyms

MCULE-6203889347 MOLPORT-010-091-425 n-methyl-n-(4-methylpentan-2-yl)-6-oxo-1-propyl-1,6-dihydropyridazine-3-carboxamide

1.3 CAS No.
188894-19-1
1.4 CID
24066894
1.5 Molecular Formula
C24H28N4O4 (isomer)
1.6 Inchi
InChI=1S/C16H22O9/c17-4-9(8-1-2-10-11(3-8)24-7-23-10)6-22-16-15(21)14(20)13(19)12(5-18)25-16/h1-3,9,12-21H,4-7H2/t9?,12-,13-,14+,15-,16-/m1/s1
1.7 InChkey
YQZGDKAOATWZIG-YLHHEPAUSA-N
1.8 Canonical Smiles
C1OC2=C(O1)C=C(C=C2)C(CO)COC3C(C(C(C(O3)CO)O)O)O
1.9 Isomers Smiles
C1OC2=C(O1)C=C(C=C2)C(CO)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
2. Properties
3.1 Refractive index
1.643
3.1 Precise Quality
358.12600
3.1 PSA
138.07000
3.1 logP
-1.69230
3. 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

4. Computational chemical data
  • Molecular Weight:358.343g/mol
  • Molecular Formula:C24H28N4O4
  • Compound Is Canonicalized:True
  • XLogP3-AA:_1.2
  • Exact Mass:358.12638228
  • Monoisotopic Mass:358.12638228
  • Complexity:422
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:5
  • Hydrogen Bond Acceptor Count:9
  • Topological Polar Surface Area:138
  • Heavy Atom Count:25
  • Defined Atom Stereocenter Count:5
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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