[(1Z,3aR,5R,7S,7aS)-1-ethylidene-3-hydroxy-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl] (E)-3-methylpent-2-enoate
PubChem CID: 162652196
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| Compound Synonyms | CHEMBL4751334 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 626.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1Z,3aR,5R,7S,7aS)-1-ethylidene-3-hydroxy-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl] (E)-3-methylpent-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C21H30O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XIHBGQCDMKEISV-RWBYFWAYSA-N |
| Fcsp3 | 0.6190476190476191 |
| Logs | -4.675 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.984 |
| Compound Name | [(1Z,3aR,5R,7S,7aS)-1-ethylidene-3-hydroxy-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl] (E)-3-methylpent-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 346.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 346.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.1276954 |
| Inchi | InChI=1S/C21H30O4/c1-7-12(5)9-17(22)25-16-10-15(11(3)4)19-14(8-2)20(23)21(24)18(19)13(16)6/h8-9,11,15-16,18-19,21,24H,6-7,10H2,1-5H3/b12-9+,14-8-/t15-,16+,18-,19-,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)/C2=C\C)O)C(C)C)/C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tussilago Farfara (Plant) Rel Props:Source_db:cmaup_ingredients