[(2Z,5R,6E)-3-(acetyloxymethyl)-5-hydroxy-7,11-dimethyldodeca-2,6,10-trienyl] acetate
PubChem CID: 163017811
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| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 496.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(2Z,5R,6E)-3-(acetyloxymethyl)-5-hydroxy-7,11-dimethyldodeca-2,6,10-trienyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C19H30O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SFBRLVAQWINOPI-MPWNVZICSA-N |
| Fcsp3 | 0.5789473684210527 |
| Logs | -2.02 |
| Rotatable Bond Count | 12.0 |
| Logd | 0.332 |
| Compound Name | [(2Z,5R,6E)-3-(acetyloxymethyl)-5-hydroxy-7,11-dimethyldodeca-2,6,10-trienyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 338.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 338.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.3765528000000007 |
| Inchi | InChI=1S/C19H30O5/c1-14(2)7-6-8-15(3)11-19(22)12-18(13-24-17(5)21)9-10-23-16(4)20/h7,9,11,19,22H,6,8,10,12-13H2,1-5H3/b15-11+,18-9-/t19-/m0/s1 |
| Smiles | CC(=CCC/C(=C/[C@@H](C/C(=C/COC(=O)C)/COC(=O)C)O)/C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pyrrosia Davidii (Plant) Rel Props:Source_db:cmaup_ingredients