A1EI5
Summary
| Name: | (3~{a}~{R},5~{a}~{S},9~{a}~{S},9~{b}~{R})-3~{a},6,6,9~{a}-tetramethyl-2,4,5,5~{a},7,8,9,9~{b}-octahydro-1~{H}-benzo[e][1]benzofuran |
| Synonyms: | (-)-ambroxide |
| Formula: | C16 H28 O |
| Formal charge: | 0 |
| Formula weight: | 236.393 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (3~{a}~{R},5~{a}~{S},9~{a}~{S},9~{b}~{R})-3~{a},6,6,9~{a}-tetramethyl-2,4,5,5~{a},7,8,9,9~{b}-octahydro-1~{H}-benzo[e][1]benzofuran |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C16H28O/c1-14(2)8-5-9-15(3)12(14)6-10-16(4)13(15)7-11-17-16/h12-13H,5-11H2,1-4H3/t12-,13+,15-,16+/m0/s1 |
| InChIKey | InChI | 1.06 | YPZUZOLGGMJZJO-LQKXBSAESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]3(C)OCC[C@H]23 |
| SMILES | CACTVS | 3.385 | CC1(C)CCC[C]2(C)[CH]1CC[C]3(C)OCC[CH]23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2CCO3)C)(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(CCCC2(C1CCC3(C2CCO3)C)C)C |
