[(3aR,4S,6aS,9aR,9bS)-6a-hydroxy-9-methyl-3,6-dimethylidene-2-oxo-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] acetate
PubChem CID: 49799784
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| Compound Synonyms | CHEMBL1172949 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 617.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(3aR,4S,6aS,9aR,9bS)-6a-hydroxy-9-methyl-3,6-dimethylidene-2-oxo-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C17H20O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YFKYWMBSLLLPGV-SOXILONMSA-N |
| Fcsp3 | 0.5294117647058824 |
| Logs | -3.046 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.413 |
| Compound Name | [(3aR,4S,6aS,9aR,9bS)-6a-hydroxy-9-methyl-3,6-dimethylidene-2-oxo-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 304.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 304.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1619204 |
| Inchi | InChI=1S/C17H20O5/c1-8-5-6-17(20)9(2)7-12(21-11(4)18)13-10(3)16(19)22-15(13)14(8)17/h5,12-15,20H,2-3,6-7H2,1,4H3/t12-,13+,14+,15-,17+/m0/s1 |
| Smiles | CC1=CC[C@@]2([C@H]1[C@@H]3[C@@H]([C@H](CC2=C)OC(=O)C)C(=C)C(=O)O3)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvadora Oleoides (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Stachytarpheta Mutabilis (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Vernonia Colorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all