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CBMICRO_004859 structure
CBMICRO_004859 structure

CBMICRO_004859

Iupac Name:(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2,2,2-trichloroethoxy)oxane-2-carboxylic acid
CAS No.: 97-25-6
Molecular Weight:325.519
Modify Date.: 2022-04-22 15:29
1. Names and Identifiers
1.1 Name
CBMICRO_004859
1.2 Synonyms

9-(2,5-dimethoxyphenyl)-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-1h-xanthene-1,8(2h)-dione 9-(2,5-dimethoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2h-xanthene-1,8-dione AB01327793-02 AC1LQIFU AKOS001655286 BIM-0004862.P001 CBCHROMO1_000271 CCG-22464 EU-0014098 MCULE-4050384866 MOLPORT-000-752-298 OPREA1_106664 OPREA1_622589 smsf0003313 STL043499 STOCK5S-96855 ZINC1226857

1.3 CAS No.
97-25-6
1.4 CID
3036914
1.5 Molecular Formula
C25H31N3O4S (isomer)
1.6 Inchi
InChI=1S/C8H11Cl3O7/c9-8(10,11)1-17-7-4(14)2(12)3(13)5(18-7)6(15)16/h2-5,7,12-14H,1H2,(H,15,16)/t2-,3-,4+,5-,7+/m0/s1
1.7 InChkey
IQOASJJGUQMXDW-GHQVIJFQSA-N
1.8 Canonical Smiles
C(C(Cl)(Cl)Cl)OC1C(C(C(C(O1)C(=O)O)O)O)O
1.9 Isomers Smiles
C(C(Cl)(Cl)Cl)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O
2. Properties
3.1 Melting point
72-77°C
3.1 Refractive index
1.594
3.1 Precise Quality
323.95700
3.1 PSA
116.45000
3.1 logP
-0.73460
3. Safety and Handling
4.1 Risk Statements
S24/25
4.1 Safety Statements
S24/25
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: 325.519g/mol
  • Molecular Formula: C25H31N3O4S
  • Compound Is Canonicalized: True
  • XLogP3-AA: 0
  • Exact Mass: 323.957036
  • Monoisotopic Mass: 323.957036
  • Complexity: 308
  • Rotatable Bond Count: 3
  • Hydrogen Bond Donor Count: 4
  • Hydrogen Bond Acceptor Count: 7
  • Topological Polar Surface Area: 116
  • Heavy Atom Count: 18
  • Defined Atom Stereocenter Count: 5
  • 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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