[(2S)-2-acetyloxy-3-hydroxypropyl] (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate
PubChem CID: 100972442
Connections displayed (default: 10).
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| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 510.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(2S)-2-acetyloxy-3-hydroxypropyl] (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C20H32O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AGTWDMOYYUBVGR-BNAHBJSTSA-N |
| Fcsp3 | 0.6 |
| Logs | -3.77 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.98 |
| Compound Name | [(2S)-2-acetyloxy-3-hydroxypropyl] (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 352.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 352.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.033820199999999 |
| Inchi | InChI=1S/C20H32O5/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-20(23)24-14-19(13-21)25-18(5)22/h8,10,12,19,21H,6-7,9,11,13-14H2,1-5H3/b16-10+,17-12+/t19-/m0/s1 |
| Smiles | CC(=CCC/C(=C/CC/C(=C/C(=O)OC[C@H](CO)OC(=O)C)/C)/C)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Podophyllum Peltatum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sonchus Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients