[(2R)-2,3-dihydroxypropyl] (E)-5-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoate
PubChem CID: 162929878
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 423.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2R)-2,3-dihydroxypropyl] (E)-5-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C18H30O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HFULRMSLMBVSDW-ROCUKZSVSA-N |
| Fcsp3 | 0.7222222222222222 |
| Logs | -3.854 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.872 |
| Compound Name | [(2R)-2,3-dihydroxypropyl] (E)-5-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 310.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 310.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 310.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.4605908 |
| Inchi | InChI=1S/C18H30O4/c1-13(10-17(21)22-12-15(20)11-19)7-8-16-14(2)6-5-9-18(16,3)4/h10,15-16,19-20H,2,5-9,11-12H2,1,3-4H3/b13-10+/t15-,16-/m1/s1 |
| Smiles | C/C(=C\C(=O)OC[C@@H](CO)O)/CC[C@@H]1C(=C)CCCC1(C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 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