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STOCK6S-98657 structure
STOCK6S-98657 structure

STOCK6S-98657

Iupac Name:(5R)-2,3,4-trimethoxy-6-(methoxymethyl)-5-[(2S)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxane
CAS No.:9004-67-5
Molecular Weight:454.5
1. Names and Identifiers
1.1 Name
STOCK6S-98657
1.2 Synonyms

AKOS005659062 BG00671570 MCULE-5151586362 MOLPORT-008-332-451 n-(2-fluorobenzyl)-n'-[6-(trifluoromethyl)pyridin-3-yl]ethanediamide n'-[(2-fluorophenyl)methyl]-n-[6-(trifluoromethyl)pyridin-3-yl]ethanediamide STK928902 ZINC40284051

1.3 CAS No.
9004-67-5
1.4 CID
51063134
1.5 Molecular Formula
C20H20N2O2 (isomer)
1.6 Inchi
InChI=1S/C20H38O11/c1-21-9-11-13(23-3)15(24-4)18(27-7)20(30-11)31-14-12(10-22-2)29-19(28-8)17(26-6)16(14)25-5/h11-20H,9-10H2,1-8H3/t11?,12?,13?,14-,15?,16?,17?,18?,19?,20+/m1/s1
1.7 InChkey
YLGXILFCIXHCMC-JHGZEJCSSA-N
1.8 Canonical Smiles
COCC1C(C(C(C(O1)OC2C(OC(C(C2OC)OC)OC)COC)OC)OC)OC
1.9 Isomers Smiles
COCC1[C@H](C(C(C(O1)OC)OC)OC)O[C@H]2C(C(C(C(O2)COC)OC)OC)OC
2. Properties
3.1 Melting point
Decomposes upon heating from 482° F to 572° F (NTP, 1992)
3.1 Refractive index
1.469
3.1 Precise Quality
658.34100
3.1 PSA
147.68000
3.1 logP
-0.37790
3. Safety and Handling
4.1 Risk Statements
S24/25
4.1 Safety Statements
S24/25
4.1 RIDADR
无资料?
4.1 WGK Germany
3
4.1 RTECS
FJ5959000
4. 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

5. Computational chemical data
  • Molecular Weight:454.5g/mol
  • Molecular Formula:C20H20N2O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:_1
  • Exact Mass:454.24141202
  • Monoisotopic Mass:454.24141202
  • Complexity:496
  • Rotatable Bond Count:12
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:11
  • Topological Polar Surface Area:102
  • Heavy Atom Count:31
  • Defined Atom Stereocenter Count:2
  • Undefined Atom Stereocenter Count:8
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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