[(4S,4aS,5R,6S,8aR)-4-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-6-yl] 2-methylprop-2-enoate
PubChem CID: 162930021
Connections displayed (default: 10).
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| Topological Polar Surface Area | 59.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 502.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(4S,4aS,5R,6S,8aR)-4-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-6-yl] 2-methylprop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C19H26O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UNWKYICUDMQQGZ-ZWCAFZLZSA-N |
| Fcsp3 | 0.631578947368421 |
| Logs | -3.971 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.048 |
| Compound Name | [(4S,4aS,5R,6S,8aR)-4-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-6-yl] 2-methylprop-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 318.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 318.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.095430165217391 |
| Inchi | InChI=1S/C19H26O4/c1-10(2)18(21)23-14-7-6-13-8-15-16(11(3)9-22-15)17(20)19(13,5)12(14)4/h9,12-14,17,20H,1,6-8H2,2-5H3/t12-,13+,14-,17+,19+/m0/s1 |
| Smiles | C[C@H]1[C@H](CC[C@H]2[C@@]1([C@@H](C3=C(C2)OC=C3C)O)C)OC(=O)C(=C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients