Desacetylxanthanol
PubChem CID: 162867810
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| Compound Synonyms | Desacetylxanthanol, 72843-22-2, 4H-Tomentosin 2-deacetylxanthuminol, HY-N12335, CS-0898228, (3aR,7S,8aS)-6-[(3S)-3-hydroxybutyl]-7-methyl-3-methylidene-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 383.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3aR,7S,8aS)-6-[(3S)-3-hydroxybutyl]-7-methyl-3-methylidene-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C15H22O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KQEADOUDJYBGFC-ZNIXKSQXSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.593 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.445 |
| Compound Name | Desacetylxanthanol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6871956 |
| Inchi | InChI=1S/C15H22O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h6,9-10,13-14,16H,3-5,7-8H2,1-2H3/t9-,10-,13+,14-/m0/s1 |
| Smiles | C[C@H]1C[C@H]2[C@H](CC=C1CC[C@H](C)O)C(=C)C(=O)O2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Xanthium Strumarium (Plant) Rel Props:Source_db:cmaup_ingredients