BX0
Summary
| Name: | (3aR,5S,8R,8aR,9aR)-5,8a-dimethyl-3-methylidene-8-oxidanyl-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one |
| Synonyms: | 1beta-Hydroxyalantolactone |
| Formula: | C15 H20 O3 |
| Formal charge: | 0 |
| Formula weight: | 248.317 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (3~{a}~{R},5~{S},8~{R},8~{a}~{R},9~{a}~{R})-5,8~{a}-dimethyl-3-methylidene-8-oxidanyl-5,6,7,8,9,9~{a}-hexahydro-3~{a}~{H}-benzo[f][1]benzofuran-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C15H20O3/c1-8-4-5-13(16)15(3)7-12-10(6-11(8)15)9(2)14(17)18-12/h6,8,10,12-13,16H,2,4-5,7H2,1,3H3/t8-,10+,12+,13+,15+/m0/s1 |
| InChIKey | InChI | 1.03 | FRNIMDDQCZHAFA-SCFTVSGOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1CC[C@@H](O)[C@]2(C)C[C@H]3OC(=O)C(=C)[C@H]3C=C12 |
| SMILES | CACTVS | 3.385 | C[CH]1CC[CH](O)[C]2(C)C[CH]3OC(=O)C(=C)[CH]3C=C12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]1CC[C@H]([C@]2(C1=C[C@H]3[C@@H](C2)OC(=O)C3=C)C)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CCC(C2(C1=CC3C(C2)OC(=O)C3=C)C)O |
