(3E,11E)-5,8-dihydroxy-16-methyl-1-oxacyclohexadeca-3,11-dien-2-one
PubChem CID: 5315496
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | UAWWEDXWNRUZCZ-LSFAUKSKSA-N |
| Fcsp3 | 0.6875 |
| Rotatable Bond Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Compound Name | (3E,11E)-5,8-dihydroxy-16-methyl-1-oxacyclohexadeca-3,11-dien-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 282.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 282.183 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 335.0 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 282.37 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3E,11E)-5,8-dihydroxy-16-methyl-1-oxacyclohexadeca-3,11-dien-2-one |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Prediction Hob | 0.0 |
| Esol | -3.197256 |
| Inchi | InChI=1S/C16H26O4/c1-13-7-5-3-2-4-6-8-14(17)9-10-15(18)11-12-16(19)20-13/h2,4,11-15,17-18H,3,5-10H2,1H3/b4-2+,12-11+ |
| Smiles | CC1CCC/C=C/CCC(CCC(/C=C/C(=O)O1)O)O |
| Xlogp | 2.5 |
| Defined Bond Stereocenter Count | 2.0 |
| Molecular Formula | C16H26O4 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients