[(5aS,6S,9aR,10aS)-9a-hydroxy-5a,10a-dimethyl-9-methylidene-3-propan-2-yl-1,5,6,7,8,10-hexahydrobenzo[f]azulen-6-yl] acetate
PubChem CID: 21775252
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 671.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(5aS,6S,9aR,10aS)-9a-hydroxy-5a,10a-dimethyl-9-methylidene-3-propan-2-yl-1,5,6,7,8,10-hexahydrobenzo[f]azulen-6-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C22H32O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JUGUHBOSBPSHQY-MYGLTJDJSA-N |
| Fcsp3 | 0.6818181818181818 |
| Logs | -4.981 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.346 |
| Compound Name | [(5aS,6S,9aR,10aS)-9a-hydroxy-5a,10a-dimethyl-9-methylidene-3-propan-2-yl-1,5,6,7,8,10-hexahydrobenzo[f]azulen-6-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 344.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 344.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.026968999999999 |
| Inchi | InChI=1S/C22H32O3/c1-14(2)17-9-11-20(5)13-22(24)15(3)7-8-19(25-16(4)23)21(22,6)12-10-18(17)20/h9-10,14,19,24H,3,7-8,11-13H2,1-2,4-6H3/t19-,20-,21-,22+/m0/s1 |
| Smiles | CC(C)C1=CC[C@@]2(C1=CC[C@]3([C@H](CCC(=C)[C@@]3(C2)O)OC(=O)C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erysimum Crepidifolium (Plant) Rel Props:Source_db:cmaup_ingredients