[(4S,4aS,5R,6S,8aR)-3,4a,5-trimethyl-4-(2-methylprop-2-enoyloxy)-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-6-yl] (3R)-3-hydroxypent-4-enoate
PubChem CID: 162905669
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 86.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 702.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(4S,4aS,5R,6S,8aR)-3,4a,5-trimethyl-4-(2-methylprop-2-enoyloxy)-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-6-yl] (3R)-3-hydroxypent-4-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C24H32O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ILTUMCBJXJHDGN-RLAMSQCZSA-N |
| Fcsp3 | 0.5833333333333334 |
| Logs | -4.911 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.725 |
| Compound Name | [(4S,4aS,5R,6S,8aR)-3,4a,5-trimethyl-4-(2-methylprop-2-enoyloxy)-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-6-yl] (3R)-3-hydroxypent-4-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 416.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 416.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.651120133333334 |
| Inchi | InChI=1S/C24H32O6/c1-7-17(25)11-20(26)29-18-9-8-16-10-19-21(14(4)12-28-19)22(24(16,6)15(18)5)30-23(27)13(2)3/h7,12,15-18,22,25H,1-2,8-11H2,3-6H3/t15-,16+,17-,18-,22+,24+/m0/s1 |
| Smiles | C[C@H]1[C@H](CC[C@H]2[C@@]1([C@@H](C3=C(C2)OC=C3C)OC(=O)C(=C)C)C)OC(=O)C[C@H](C=C)O |
| 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