[(3aR,5R,7S,7aS)-3-hydroxy-1-(1-methoxyethyl)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (E)-3-methylpent-2-enoate
PubChem CID: 162676412
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| Compound Synonyms | CHEMBL4798745 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 620.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(3aR,5R,7S,7aS)-3-hydroxy-1-(1-methoxyethyl)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (E)-3-methylpent-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C22H34O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UEKRFQXNWFLHDJ-WPQHLZRHSA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -3.839 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.573 |
| Compound Name | [(3aR,5R,7S,7aS)-3-hydroxy-1-(1-methoxyethyl)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (E)-3-methylpent-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 378.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 378.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.9612558000000004 |
| Inchi | InChI=1S/C22H34O5/c1-8-12(4)9-17(23)27-16-10-15(11(2)3)20-18(13(16)5)21(24)22(25)19(20)14(6)26-7/h9,11,14-16,18-21,24H,5,8,10H2,1-4,6-7H3/b12-9+/t14?,15-,16+,18-,19?,20-,21?/m0/s1 |
| Smiles | CC/C(=C/C(=O)O[C@@H]1C[C@H]([C@H]2[C@H](C1=C)C(C(=O)C2C(C)OC)O)C(C)C)/C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tussilago Farfara (Plant) Rel Props:Source_db:cmaup_ingredients