General Information of the Compound
| Compound ID |
CP0398265
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(1S,3'R,4'S,5'S,6'R)-5-chloro-6'-(hydroxymethyl)-6-(4-(trifluoromethoxy)benzyl)-3',4',5',6'-tetrahydro-3H-spiro[isobenzofuran-1,2'-pyran]-3',4',5'-triol
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C21H20ClF3O7
|
||||||||||||||||||
| Molecular Weight |
476.831
|
||||||||||||||||||
| Canonical SMILES |
OC[C@H]1O[C@]2(OCc3cc(Cl)c(Cc4ccc(OC(F)(F)F)cc4)cc23)[C@H](O)[C@@H](O)[C@@H]1O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C21H20ClF3O7/c22-15-7-12-9-30-20(19(29)18(28)17(27)16(8-26)32-20)14(12)6-11(15)5-10-1-3-13(4-2-10)31-21(23,24)25/h1-4,6-7,16-19,26-29H,5,8-9H2/t16-,17-,18+,19-,20+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
DFJTUSPBDWHFKT-OBKDMQGPSA-N
|
||||||||||||||||||
| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
|
|---|
Table of Molecular Bioactivities Related to the Compound