B0O
Summary
| Name: | (6R,6aS,10S,10aR)-10-methyl-4-phenyl-6-[(1E)-prop-1-en-1-yl]-2,6,6a,7,8,9,10,10a-octahydro-1H-[2]benzopyrano[4,3-c]pyridin-1-one |
| Formula: | C22 H25 N O2 |
| Formal charge: | 0 |
| Formula weight: | 335.439 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (6R,6aS,10S,10aR)-10-methyl-4-phenyl-6-[(1E)-prop-1-en-1-yl]-2,6,6a,7,8,9,10,10a-octahydro-1H-[2]benzopyrano[4,3-c]pyridin-1-one |
| OpenEye OEToolkits | 2.0.6 | (6~{R},6~{a}~{S},10~{S},10~{a}~{R})-10-methyl-4-phenyl-6-[(~{E})-prop-1-enyl]-2,6,6~{a},7,8,9,10,10~{a}-octahydroisochromeno[4,3-c]pyridin-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C2(=O)C=1C4C(C(\C=C\C)OC=1C(=CN2)c3ccccc3)CCCC4C |
| InChI | InChI | 1.03 | InChI=1S/C22H25NO2/c1-3-8-18-16-12-7-9-14(2)19(16)20-21(25-18)17(13-23-22(20)24)15-10-5-4-6-11-15/h3-6,8,10-11,13-14,16,18-19H,7,9,12H2,1-2H3,(H,23,24)/b8-3+/t14-,16+,18+,19+/m0/s1 |
| InChIKey | InChI | 1.03 | ZBTREMSWPKVXFU-GQECYKNHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C/C=C/[C@H]1OC2=C([C@@H]3[C@@H](C)CCC[C@H]13)C(=O)NC=C2c4ccccc4 |
| SMILES | CACTVS | 3.385 | CC=C[CH]1OC2=C([CH]3[CH](C)CCC[CH]13)C(=O)NC=C2c4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C/C=C/[C@@H]1[C@H]2CCC[C@@H]([C@H]2C3=C(O1)C(=CNC3=O)c4ccccc4)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC=CC1C2CCCC(C2C3=C(O1)C(=CNC3=O)c4ccccc4)C |
