bis[(E)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] propanedioate
PubChem CID: 162928084
Connections displayed (default: 10).
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| Topological Polar Surface Area | 52.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | bis[(E)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] propanedioate |
| Prediction Hob | 0.0 |
| Xlogp | 13.0 |
| Molecular Formula | C43H68O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HUHREIPLUIAGJO-MVZBGTDGSA-N |
| Fcsp3 | 0.7674418604651163 |
| Logs | -7.303 |
| Rotatable Bond Count | 14.0 |
| Logd | 6.536 |
| Compound Name | bis[(E)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] propanedioate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 648.512 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 648.512 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 649.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -11.1487806 |
| Inchi | InChI=1S/C43H68O4/c1-30(17-23-40(7)34(5)19-25-42(9)32(3)13-11-15-36(40)42)21-27-46-38(44)29-39(45)47-28-22-31(2)18-24-41(8)35(6)20-26-43(10)33(4)14-12-16-37(41)43/h13-14,21-22,34-37H,11-12,15-20,23-29H2,1-10H3/b30-21+,31-22+/t34-,35-,36+,37+,40+,41+,42+,43+/m1/s1 |
| Smiles | C[C@H]1[C@@]([C@H]2[C@](C(=CCC2)C)(CC1)C)(CC/C(=C/COC(=O)CC(=O)OC/C=C(/CC[C@@]3([C@H]4[C@](C(=CCC4)C)(CC[C@H]3C)C)C)\C)/C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 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