3D Mol Similar

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

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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

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5. Computational chemical data

Molecular Weight：454.5g/mol
Molecular Formula：C_₂₀H_₂₀N_₂O_₂
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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