[(2R,3S,5S)-2-(2,3-dihydroxy-4-methylphenyl)-5-(2-methoxypropan-2-yl)-2-methyloxolan-3-yl] (Z)-2-methylbut-2-enoate
PubChem CID: 163189810
Connections displayed (default: 10).
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| Topological Polar Surface Area | 85.2 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 571.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(2R,3S,5S)-2-(2,3-dihydroxy-4-methylphenyl)-5-(2-methoxypropan-2-yl)-2-methyloxolan-3-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C21H30O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QMSZDYMSZDFCPW-BUMIZOCXSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -3.591 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.716 |
| Compound Name | [(2R,3S,5S)-2-(2,3-dihydroxy-4-methylphenyl)-5-(2-methoxypropan-2-yl)-2-methyloxolan-3-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 378.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 378.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.015027444444445 |
| Inchi | InChI=1S/C21H30O6/c1-8-12(2)19(24)26-16-11-15(20(4,5)25-7)27-21(16,6)14-10-9-13(3)17(22)18(14)23/h8-10,15-16,22-23H,11H2,1-7H3/b12-8-/t15-,16-,21+/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H]1C[C@H](O[C@]1(C)C2=C(C(=C(C=C2)C)O)O)C(C)(C)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Lutea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sinomenium Acutum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Viscum Multinerve (Plant) Rel Props:Source_db:cmaup_ingredients