3-O-[(E)-5-[(1R,4aR,8aR)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] 1-O-methyl propanedioate
PubChem CID: 162954751
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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 | 618.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 3-O-[(E)-5-[(1R,4aR,8aR)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] 1-O-methyl propanedioate |
| Prediction Hob | 0.0 |
| Xlogp | 6.3 |
| Molecular Formula | C23H36O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OUGJUZBGDQAFCM-YIRZMBLISA-N |
| Fcsp3 | 0.7391304347826086 |
| Logs | -5.191 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.416 |
| Compound Name | 3-O-[(E)-5-[(1R,4aR,8aR)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] 1-O-methyl propanedioate |
| 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 | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.5684294 |
| Inchi | InChI=1S/C23H36O4/c1-17(11-15-27-21(25)16-20(24)26-5)10-14-22(3)12-7-13-23(4)18(2)8-6-9-19(22)23/h8,11,19H,6-7,9-10,12-16H2,1-5H3/b17-11+/t19-,22-,23+/m1/s1 |
| Smiles | CC1=CCC[C@H]2[C@]1(CCC[C@]2(C)CC/C(=C/COC(=O)CC(=O)OC)/C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Kola (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rhododendron Anthopogonoides (Plant) Rel Props:Source_db:cmaup_ingredients