trans-Hydroxydavanone
PubChem CID: 102441806
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| Compound Synonyms | 133695-00-8, trans-Hydroxydavanone, trans-Hydroxydavanone - Artemisia sp., NCGC00488785-01, XH170632, (E,2S)-2-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]-6-hydroxy-6-methylhept-4-en-3-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 | 357.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (E,2S)-2-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]-6-hydroxy-6-methylhept-4-en-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C15H24O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WQUKMIHCFQFPQG-MYLFNHQMSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.363 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.172 |
| Compound Name | trans-Hydroxydavanone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 252.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 252.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.2652947999999995 |
| Inchi | InChI=1S/C15H24O3/c1-6-15(5)10-8-13(18-15)11(2)12(16)7-9-14(3,4)17/h6-7,9,11,13,17H,1,8,10H2,2-5H3/b9-7+/t11-,13+,15-/m1/s1 |
| Smiles | C[C@@H]([C@@H]1CC[C@@](O1)(C)C=C)C(=O)/C=C/C(C)(C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nidema Boothii (Plant) Rel Props:Source_db:cmaup_ingredients