[(3S,3aR,4R,9S,9aS,9bS)-9-hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,8,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] acetate
PubChem CID: 162893688
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| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 590.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(3S,3aR,4R,9S,9aS,9bS)-9-hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,8,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C17H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZUUPMDVKQQZCLY-XNAAFGQUSA-N |
| Fcsp3 | 0.6470588235294118 |
| Logs | -4.949 |
| Rotatable Bond Count | 2.0 |
| Logd | 5.135 |
| Compound Name | [(3S,3aR,4R,9S,9aS,9bS)-9-hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,8,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 306.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 306.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2248196 |
| Inchi | InChI=1S/C17H22O5/c1-8-7-12(21-10(3)18)13-9(2)16(19)22-15(13)14-11(8)5-6-17(14,4)20/h5,7,9,12-15,20H,6H2,1-4H3/t9-,12+,13+,14-,15-,17-/m0/s1 |
| Smiles | C[C@H]1[C@@H]2[C@@H](C=C(C3=CC[C@]([C@@H]3[C@H]2OC1=O)(C)O)C)OC(=O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Rutifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ethulia Conyzoides (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Potamogeton Malaianus (Plant) Rel Props:Source_db:cmaup_ingredients