(3S,5R,6R)-10-(hydroxymethyl)-3-(3-hydroxyprop-1-en-2-yl)-6-methylspiro[4.5]dec-9-en-8-one
PubChem CID: 11425225
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| Topological Polar Surface Area | 57.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 397.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3S,5R,6R)-10-(hydroxymethyl)-3-(3-hydroxyprop-1-en-2-yl)-6-methylspiro[4.5]dec-9-en-8-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C15H22O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FAZOKTVSMLHHMC-TYNCELHUSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -1.673 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.189 |
| Compound Name | (3S,5R,6R)-10-(hydroxymethyl)-3-(3-hydroxyprop-1-en-2-yl)-6-methylspiro[4.5]dec-9-en-8-one |
| 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 | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1201955999999997 |
| Inchi | InChI=1S/C15H22O3/c1-10(8-16)12-3-4-15(7-12)11(2)5-14(18)6-13(15)9-17/h6,11-12,16-17H,1,3-5,7-9H2,2H3/t11-,12+,15-/m1/s1 |
| Smiles | C[C@@H]1CC(=O)C=C([C@@]12CC[C@@H](C2)C(=C)CO)CO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients