(1E,3aR,5R,7S,7aS)-1-Ethylideneoctahydro-4-methylene-7-(1-methylethyl)-2-oxo-1H-inden-5-yl (2E)-3-methyl-2-pentenoate
PubChem CID: 10782673
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| Compound Synonyms | 237407-01-1, (1E,3aR,5R,7S,7aS)-1-Ethylideneoctahydro-4-methylene-7-(1-methylethyl)-2-oxo-1H-inden-5-yl (2E)-3-methyl-2-pentenoate, CHEMBL4783476, DTXSID001106059 |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 594.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1E,3aR,5R,7S,7aS)-1-ethylidene-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 | 4.5 |
| Molecular Formula | C21H30O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ORVROQPLYIDWBD-UICFAFJGSA-N |
| Fcsp3 | 0.6190476190476191 |
| Logs | -3.65 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.295 |
| Compound Name | (1E,3aR,5R,7S,7aS)-1-Ethylideneoctahydro-4-methylene-7-(1-methylethyl)-2-oxo-1H-inden-5-yl (2E)-3-methyl-2-pentenoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 330.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 330.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.375001600000001 |
| Inchi | InChI=1S/C21H30O3/c1-7-13(5)9-20(23)24-19-11-16(12(3)4)21-15(8-2)18(22)10-17(21)14(19)6/h8-9,12,16-17,19,21H,6-7,10-11H2,1-5H3/b13-9+,15-8-/t16-,17-,19+,21-/m0/s1 |
| Smiles | CC/C(=C/C(=O)O[C@@H]1C[C@H]([C@H]\2[C@H](C1=C)CC(=O)/C2=C/C)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