[(3S,3aR,6aR,8S,9aR,9bR)-3-(chloromethyl)-3-hydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] acetate
PubChem CID: 163001291
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| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 586.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(3S,3aR,6aR,8S,9aR,9bR)-3-(chloromethyl)-3-hydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C17H21ClO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FAKPZXXKCGFUKJ-ODIPTECFSA-N |
| Fcsp3 | 0.6470588235294118 |
| Logs | -3.583 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.024 |
| Compound Name | [(3S,3aR,6aR,8S,9aR,9bR)-3-(chloromethyl)-3-hydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 340.108 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.108 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 340.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5739786000000007 |
| Inchi | InChI=1S/C17H21ClO5/c1-8-4-5-12-15(23-16(20)17(12,21)7-18)14-9(2)13(6-11(8)14)22-10(3)19/h11-15,21H,1-2,4-7H2,3H3/t11-,12+,13-,14-,15-,17-/m0/s1 |
| Smiles | CC(=O)O[C@H]1C[C@@H]2[C@H](C1=C)[C@@H]3[C@@H](CCC2=C)[C@](C(=O)O3)(CCl)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Elephantopus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hamamelis Virginiana (Plant) Rel Props:Source_db:cmaup_ingredients