(3s,4r)-6-acetyl-3,4-dihydroxy-2,2-dimethylchromane
-
Formula: C13H16O4
-
Molecular weight: 236.26
-
Smiles: CC(=O)C1=CC2=C(C=C1)OC(C(C2O)O)(C)C
(3s,4r)-6-acetyl-3,4-dihydroxy-2,2-dimethylchromane
Names
-
Mycotoxin name: (3s,4r)-6-acetyl-3,4-dihydroxy-2,2-dimethylchromane
-
First synonym: (3s,4r)-6-acetyl-3,4-dihydroxy-2,2-dimethylchromane
-
Synonyms: (3S,4R)-6-Acetyl-3,4-dihydroxy-2,2-dimethylchromane,ZINC13305277,(3S)-6-Acetyl-3,4-dihydro-2,2-dimethyl-2H-1-benzopyran-3beta,4alpha-diol
Identifiers / External links
-
CAS: 372119-03-4
-
PubChem CID: 636909
-
ChemSpiderID: 552601
-
Chemical Entities of Biological Interest (CHEBI): CHEBI:200255
Structure
-
Smiles: CC(=O)C1=CC2=C(C=C1)OC(C(C2O)O)(C)C
-
Isomeric smiles: CC(=O)C1=CC2=C(C=C1)OC([C@H]([C@@H]2O)O)(C)C
-
Inchi: InChI=1S/C13H16O4/c1-7(14)8-4-5-10-9(6-8)11(15)12(16)13(2,3)17-10/h4-6,11-12,15-16H,1-3H3/t11-,12+/m1/s1
-
Inchikey: AMJRVNUEWFTIFW-NEPJUHHUSA-N
-
2D structure:
-
3D structure:
Physico-chemical properties
-
Formula: C13H16O4
-
Molecular weight: 236.26
-
Monoisotopic mass: 236.10485899
Select an endpoint:
| Endpoint | Tool | QSAR ID | Value | Unit | Comments | Reference |
|---|
Select an endpoint:
| Category | Endpoint | Tool | QSAR ID | Value | Unit | Comments | Reference |
|---|
Select an endpoint:
| Category | Sub category | Endpoint | Tool | QSAR ID | Value | Unit | Comments | Reference |
|---|
Select an endpoint:
| Endpoint | Tool | Value | Unit | Comments | Reference |
|---|
Fungi
-
Fungi id Species 388 Coniothyrium minitans