(3S,3aR,6aR,8S,9aR,9bR)-3-(chloromethyl)-3,8-dihydroxy-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
PubChem CID: 162906678
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 488.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3S,3aR,6aR,8S,9aR,9bR)-3-(chloromethyl)-3,8-dihydroxy-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C15H19ClO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CERFFUSNAFWYOP-AQEIEYEASA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.921 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.738 |
| Compound Name | (3S,3aR,6aR,8S,9aR,9bR)-3-(chloromethyl)-3,8-dihydroxy-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 298.097 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 298.097 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 298.76 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0799491999999997 |
| Inchi | InChI=1S/C15H19ClO4/c1-7-3-4-10-13(20-14(18)15(10,19)6-16)12-8(2)11(17)5-9(7)12/h9-13,17,19H,1-6H2/t9-,10+,11-,12-,13-,15-/m0/s1 |
| Smiles | C=C1CC[C@@H]2[C@@H]([C@@H]3[C@H]1C[C@@H](C3=C)O)OC(=O)[C@@]2(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