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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

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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: C_₂₅H_₃₁N_₃O_₄S
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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Directory

1. Names and Identifiers

1.5 Molecular Formula

1.8 Canonical Smiles

1.9 Isomers Smiles

2. Properties

3.1 Melting point

3.1 Refractive index

3.1 Precise Quality

3. Safety and Handling

4.1 Risk Statements

4.1 Safety Statements

5.Computational chemical data

6.Recommended Suppliers