Xanthatin-1,5beta-epoxide (4)
PubChem CID: 14633040
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| Compound Synonyms | Xanthatin-1,5beta-epoxide (4), BDBM233120 |
|---|---|
| Topological Polar Surface Area | 55.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 492.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,3S,5S,6S,8S)-6-methyl-11-methylidene-5-[(E)-3-oxobut-1-enyl]-4,9-dioxatricyclo[6.3.0.03,5]undecan-10-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C15H18O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NGAVJIMZMAIVPV-SOFYJNGRSA-N |
| Fcsp3 | 0.6 |
| Logs | -3.578 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.561 |
| Compound Name | Xanthatin-1,5beta-epoxide (4) |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 262.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 262.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.2288909999999995 |
| Inchi | InChI=1S/C15H18O4/c1-8-6-12-11(10(3)14(17)18-12)7-13-15(8,19-13)5-4-9(2)16/h4-5,8,11-13H,3,6-7H2,1-2H3/b5-4+/t8-,11+,12-,13-,15+/m0/s1 |
| Smiles | C[C@H]1C[C@H]2[C@H](C[C@H]3[C@@]1(O3)/C=C/C(=O)C)C(=C)C(=O)O2 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Xanthium Strumarium (Plant) Rel Props:Source_db:cmaup_ingredients