(3aR,5S,5aR,8R,8aS,9aR)-5,8-dihydroxy-5,8-dimethyl-1-methylidene-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one
PubChem CID: 162847236
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 445.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3aR,5S,5aR,8R,8aS,9aR)-5,8-dihydroxy-5,8-dimethyl-1-methylidene-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C15H22O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WSMKPZGGGQUUQW-HAJOPNNUSA-N |
| Fcsp3 | 0.8 |
| Logs | -2.349 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.183 |
| Compound Name | (3aR,5S,5aR,8R,8aS,9aR)-5,8-dihydroxy-5,8-dimethyl-1-methylidene-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 266.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 266.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2661893999999996 |
| Inchi | InChI=1S/C15H22O4/c1-8-9-6-11-10(4-5-14(11,2)17)15(3,18)7-12(9)19-13(8)16/h9-12,17-18H,1,4-7H2,2-3H3/t9-,10-,11+,12-,14-,15+/m1/s1 |
| Smiles | C[C@]1(CC[C@@H]2[C@@H]1C[C@H]3[C@@H](C[C@]2(C)O)OC(=O)C3=C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kaempferia Pandurata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Xylopia Emarginata (Plant) Rel Props:Source_db:cmaup_ingredients