C5D
Summary
| Name: | (1R,3R)-5-[(2E)-3-{(1S,3R)-2,2,3-trimethyl-3-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hex-3-yn-1-yl]cyclopentyl}prop-2-en-1-ylidene]cyclohexane-1,3-diol |
| Formula: | C24 H32 F6 O3 |
| Formal charge: | 0 |
| Formula weight: | 482.499 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (1R,3R)-5-[(2E)-3-{(1S,3R)-2,2,3-trimethyl-3-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hex-3-yn-1-yl]cyclopentyl}prop-2-en-1-ylidene]cyclohexane-1,3-diol |
| OpenEye OEToolkits | 1.5.0 | (1R,3R)-5-[(E)-3-[(1S,3R)-2,2,3-trimethyl-3-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hex-3-ynyl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | FC(F)(F)C(O)(C#CCCC2(C)CCC(/C=C/C=C1\CC(O)CC(O)C1)C2(C)C)C(F)(F)F |
| SMILES_CANONICAL | CACTVS | 3.341 | CC1(C)[C@@H](CC[C@]1(C)CCC#CC(O)(C(F)(F)F)C(F)(F)F)/C=C/C=C2/C[C@@H](O)C[C@H](O)C2 |
| SMILES | CACTVS | 3.341 | CC1(C)[CH](CC[C]1(C)CCC#CC(O)(C(F)(F)F)C(F)(F)F)C=CC=C2C[CH](O)C[CH](O)C2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC1([C@@H](CC[C@]1(C)CCC#CC(C(F)(F)F)(C(F)(F)F)O)\C=C\C=C2C[C@H](C[C@@H](C2)O)O)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1(C(CCC1(C)CCC#CC(C(F)(F)F)(C(F)(F)F)O)C=CC=C2CC(CC(C2)O)O)C |
| InChI | InChI | 1.03 | InChI=1S/C24H32F6O3/c1-20(2)17(8-6-7-16-13-18(31)15-19(32)14-16)9-12-21(20,3)10-4-5-11-22(33,23(25,26)27)24(28,29)30/h6-8,17-19,31-33H,4,9-10,12-15H2,1-3H3/b8-6+/t17-,18-,19-,21+/m1/s1 |
| InChIKey | InChI | 1.03 | PCHUQQNKOFNVDU-OSXMSNBXSA-N |
