NQD
Summary
| Name: | (2Z,6E,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2,6,10-trimethyltrideca-2,6,10-trienoic acid |
| Synonyms: | garcinoic acid |
| Formula: | C27 H38 O4 |
| Formal charge: | 0 |
| Formula weight: | 426.588 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2Z,6E,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2,6,10-trimethyltrideca-2,6,10-trienoic acid |
| OpenEye OEToolkits | 2.0.7 | (2~{Z},6~{E},10~{E})-13-[(2~{R})-2,8-dimethyl-6-oxidanyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyl-trideca-2,6,10-trienoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(C\C(=C\CCC2(C)CCc1cc(cc(c1O2)C)O)C)[C@H]=C(C)CC\C=C(/C(=O)O)C |
| InChI | InChI | 1.03 | InChI=1S/C27H38O4/c1-19(11-7-13-21(3)26(29)30)9-6-10-20(2)12-8-15-27(5)16-14-23-18-24(28)17-22(4)25(23)31-27/h9,12-13,17-18,28H,6-8,10-11,14-16H2,1-5H3,(H,29,30)/b19-9+,20-12+,21-13-/t27-/m1/s1 |
| InChIKey | InChI | 1.03 | QOFWRHWADNWKSU-HGPKLCRWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C\C(CC\C=C(\C)C(O)=O)=C/CC\C(C)=C\CC[C@]1(C)CCc2cc(O)cc(C)c2O1 |
| SMILES | CACTVS | 3.385 | CC(CCC=C(C)C(O)=O)=CCCC(C)=CCC[C]1(C)CCc2cc(O)cc(C)c2O1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc(cc2c1O[C@](CC2)(C)CC/C=C(\C)/CC/C=C(\C)/CC/C=C(/C)\C(=O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(cc2c1OC(CC2)(C)CCC=C(C)CCC=C(C)CCC=C(C)C(=O)O)O |
