11beta,13-Dihydroxanthatin (10)
PubChem CID: 122182542
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3594242, BDBM233127, 11beta,13-Dihydroxanthatin (10) |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 419.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3R,3aR,7S,8aS)-3,7-dimethyl-6-[(E)-3-oxobut-1-enyl]-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C15H20O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OJOBWKNNIJPJRN-ICBUKYEUSA-N |
| Fcsp3 | 0.6 |
| Logs | -2.37 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.889 |
| Compound Name | 11beta,13-Dihydroxanthatin (10) |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 248.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 248.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.6461963999999996 |
| Inchi | InChI=1S/C15H20O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h4-6,9,11,13-14H,7-8H2,1-3H3/b5-4+/t9-,11+,13+,14-/m0/s1 |
| Smiles | C[C@H]1C[C@H]2[C@H](CC=C1/C=C/C(=O)C)[C@H](C(=O)O2)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Xanthium Sibiricum (Plant) Rel Props:Source_db:cmaup_ingredients