U99
Summary
| Name: | methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-9-(methoxymethoxy)-6a,10b-dimethyl-4,10-dioxododecahydro-2H-naphtho[2,1-c]pyran-7-carboxylate |
| Formula: | C23 H30 O8 |
| Formal charge: | 0 |
| Formula weight: | 434.48 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-9-(methoxymethoxy)-6a,10b-dimethyl-4,10-dioxododecahydro-2H-naphtho[2,1-c]pyran-7-carboxylate |
| OpenEye OEToolkits | 2.0.7 | methyl (2~{S},4~{a}~{R},6~{a}~{R},7~{R},9~{S},10~{a}~{S},10~{b}~{R})-2-(furan-3-yl)-9-(methoxymethoxy)-6~{a},10~{b}-dimethyl-4,10-bis(oxidanylidene)-2,4~{a},5,6,7,8,9,10~{a}-octahydro-1~{H}-benzo[f]isochromene-7-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OC)C1CC(OCOC)C(=O)C2C1(C)CCC1C(=O)OC(CC21C)c1ccoc1 |
| InChI | InChI | 1.06 | InChI=1S/C23H30O8/c1-22-7-5-14-21(26)31-17(13-6-8-29-11-13)10-23(14,2)19(22)18(24)16(30-12-27-3)9-15(22)20(25)28-4/h6,8,11,14-17,19H,5,7,9-10,12H2,1-4H3/t14-,15-,16-,17-,19-,22-,23-/m0/s1 |
| InChIKey | InChI | 1.06 | KFVUSZPWUZBAPF-AGQYDFLVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COCO[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@@H](C[C@]3(C)[C@H]2C1=O)c4cocc4 |
| SMILES | CACTVS | 3.385 | COCO[CH]1C[CH](C(=O)OC)[C]2(C)CC[CH]3C(=O)O[CH](C[C]3(C)[CH]2C1=O)c4cocc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@]12CC[C@H]3C(=O)O[C@@H](C[C@@]3([C@H]1C(=O)[C@H](C[C@H]2C(=O)OC)OCOC)C)c4ccoc4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC12CCC3C(=O)OC(CC3(C1C(=O)C(CC2C(=O)OC)OCOC)C)c4ccoc4 |
