methyl (E)-5-[(1S,2R,4aS,8aR)-5-(acetyloxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate
PubChem CID: 162904662
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| Topological Polar Surface Area | 52.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 632.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (E)-5-[(1S,2R,4aS,8aR)-5-(acetyloxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.8 |
| Molecular Formula | C23H36O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PAUQOBKAKRXBDY-JXFAHIDGSA-N |
| Fcsp3 | 0.7391304347826086 |
| Logs | -4.338 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.932 |
| Compound Name | methyl (E)-5-[(1S,2R,4aS,8aR)-5-(acetyloxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 376.261 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.261 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 376.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.319429400000001 |
| Inchi | InChI=1S/C23H36O4/c1-16(14-21(25)26-6)10-12-22(4)17(2)11-13-23(5)19(15-27-18(3)24)8-7-9-20(22)23/h8,14,17,20H,7,9-13,15H2,1-6H3/b16-14+/t17-,20-,22+,23-/m1/s1 |
| Smiles | C[C@@H]1CC[C@]2([C@@H]([C@@]1(C)CC/C(=C/C(=O)OC)/C)CCC=C2COC(=O)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Iris Potaninii (Plant) Rel Props:Source_db:cmaup_ingredients