FEZ
Summary
Name: | (1S,2S,3Z,5S,8Z)-5-hydroxy-5,9-dimethyl-2-(propan-2-yl)cyclodeca-3,8-dien-1-yl 4-hydroxybenzoate |
Synonyms: | FEROLINE |
Formula: | C22 H30 O4 |
Formal charge: | 0 |
Formula weight: | 358.471 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | (1S,2S,3Z,5S,8Z)-5-hydroxy-5,9-dimethyl-2-(propan-2-yl)cyclodeca-3,8-dien-1-yl 4-hydroxybenzoate |
OpenEye OEToolkits | 2.0.4 | [(1~{S},2~{S},3~{Z},5~{S},8~{Z})-5,9-dimethyl-5-oxidanyl-2-propan-2-yl-cyclodeca-3,8-dien-1-yl] 4-oxidanylbenzoate |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | C1CC=C(C)CC(C(C=CC1(C)O)C(C)C)OC(=O)c2ccc(O)cc2 |
InChI | InChI | 1.03 | InChI=1S/C22H30O4/c1-15(2)19-11-13-22(4,25)12-5-6-16(3)14-20(19)26-21(24)17-7-9-18(23)10-8-17/h6-11,13,15,19-20,23,25H,5,12,14H2,1-4H3/b13-11-,16-6-/t19-,20+,22+/m1/s1 |
InChIKey | InChI | 1.03 | AVRRAMZPNSQDIW-TUNDKXTFSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@H]1\C=C/[C@@](C)(O)CC\C=C(C)/C[C@@H]1OC(=O)c2ccc(O)cc2 |
SMILES | CACTVS | 3.385 | CC(C)[CH]1C=C[C](C)(O)CCC=C(C)C[CH]1OC(=O)c2ccc(O)cc2 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | C/C/1=C/CC[C@](/C=C\[C@@H]([C@H](C1)OC(=O)c2ccc(cc2)O)C(C)C)(C)O |
SMILES | OpenEye OEToolkits | 2.0.4 | CC1=CCCC(C=CC(C(C1)OC(=O)c2ccc(cc2)O)C(C)C)(C)O |