(1S,3aR,5R,7S,7aS)-Octahydro-1-[(1R)-1-hydroxyethyl]-4-methylene-7-(1-methylethyl)-2-oxo-1H-inden-5-yl 3-methylbutanoate
PubChem CID: 162874187
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| Compound Synonyms | DTXSID001105194, (1S,3aR,5R,7S,7aS)-Octahydro-1-[(1R)-1-hydroxyethyl]-4-methylene-7-(1-methylethyl)-2-oxo-1H-inden-5-yl 3-methylbutanoate, 348113-04-2 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 508.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,3aR,5R,7S,7aS)-1-[(1R)-1-hydroxyethyl]-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] 3-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C20H32O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RJNJFKDVPIFVPQ-WCJJETLUSA-N |
| Fcsp3 | 0.8 |
| Logs | -5.156 |
| Rotatable Bond Count | 6.0 |
| Logd | 5.518 |
| Compound Name | (1S,3aR,5R,7S,7aS)-Octahydro-1-[(1R)-1-hydroxyethyl]-4-methylene-7-(1-methylethyl)-2-oxo-1H-inden-5-yl 3-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 336.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 336.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7351263999999995 |
| Inchi | InChI=1S/C20H32O4/c1-10(2)7-18(23)24-17-9-14(11(3)4)20-15(12(17)5)8-16(22)19(20)13(6)21/h10-11,13-15,17,19-21H,5,7-9H2,1-4,6H3/t13-,14+,15+,17-,19+,20+/m1/s1 |
| Smiles | C[C@H]([C@@H]1[C@H]2[C@@H](C[C@H](C(=C)[C@@H]2CC1=O)OC(=O)CC(C)C)C(C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tussilago Farfara (Plant) Rel Props:Source_db:cmaup_ingredients