6AS
Summary
| Name: | (2Z,4E)-5-[(1S)-3-(hexylsulfanyl)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid |
| Formula: | C21 H32 O4 S |
| Formal charge: | 0 |
| Formula weight: | 380.541 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2Z,4E)-5-[(1S)-3-(hexylsulfanyl)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid |
| OpenEye OEToolkits | 1.7.6 | (2Z,4E)-5-[(1S)-3-hexylsulfanyl-2,6,6-trimethyl-1-oxidanyl-4-oxidanylidene-cyclohex-2-en-1-yl]-3-methyl-penta-2,4-dienoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)\C=C(/C=C/C1(O)C(=C(SCCCCCC)C(=O)CC1(C)C)C)C |
| InChI | InChI | 1.03 | InChI=1S/C21H32O4S/c1-6-7-8-9-12-26-19-16(3)21(25,20(4,5)14-17(19)22)11-10-15(2)13-18(23)24/h10-11,13,25H,6-9,12,14H2,1-5H3,(H,23,24)/b11-10+,15-13-/t21-/m1/s1 |
| InChIKey | InChI | 1.03 | AOFXVHRNNSAVEA-IHZHKDPYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCSC1=C(C)[C@](O)(\C=C\C(C)=C/C(O)=O)C(C)(C)CC1=O |
| SMILES | CACTVS | 3.385 | CCCCCCSC1=C(C)[C](O)(C=CC(C)=CC(O)=O)C(C)(C)CC1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCCCCCSC1=C([C@@](C(CC1=O)(C)C)(/C=C/C(=C\C(=O)O)/C)O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCCCCCSC1=C(C(C(CC1=O)(C)C)(C=CC(=CC(=O)O)C)O)C |
