bis[(E)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] propanedioate
PubChem CID: 14633120
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 | 1160.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | bis[(E)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] propanedioate |
| Prediction Hob | 0.0 |
| Xlogp | 12.7 |
| Molecular Formula | C43H68O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WUPAGTVBVOQGAN-AUEMERKISA-N |
| Fcsp3 | 0.7674418604651163 |
| Logs | -7.192 |
| Rotatable Bond Count | 14.0 |
| Logd | 6.949 |
| Compound Name | bis[(E)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-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 | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -10.959780600000002 |
| Inchi | InChI=1S/C43H68O4/c1-30(13-17-34-32(3)15-19-36-40(5,6)23-11-25-42(34,36)9)21-27-46-38(44)29-39(45)47-28-22-31(2)14-18-35-33(4)16-20-37-41(7,8)24-12-26-43(35,37)10/h15-16,21-22,34-37H,11-14,17-20,23-29H2,1-10H3/b30-21+,31-22+/t34-,35-,36-,37-,42+,43+/m0/s1 |
| Smiles | CC1=CC[C@H]2C(CCC[C@@]2([C@H]1CC/C(=C/COC(=O)CC(=O)OC/C=C(/CC[C@@H]3[C@@]4([C@H](C(CCC4)(C)C)CC=C3C)C)\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