[(3aR,4R,7S,7aR)-7,7a-dimethyl-2-oxo-3,3a,4,5,6,7-hexahydro-1H-inden-4-yl] (Z)-2-methylbut-2-enoate
PubChem CID: 101548936
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| Topological Polar Surface Area | 43.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 424.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(3aR,4R,7S,7aR)-7,7a-dimethyl-2-oxo-3,3a,4,5,6,7-hexahydro-1H-inden-4-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C16H24O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NTQLFJJSDMFFOW-YQMRWGRRSA-N |
| Fcsp3 | 0.75 |
| Logs | -3.194 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.219 |
| Compound Name | [(3aR,4R,7S,7aR)-7,7a-dimethyl-2-oxo-3,3a,4,5,6,7-hexahydro-1H-inden-4-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 264.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 264.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.1836629999999997 |
| Inchi | InChI=1S/C16H24O3/c1-5-10(2)15(18)19-14-7-6-11(3)16(4)9-12(17)8-13(14)16/h5,11,13-14H,6-9H2,1-4H3/b10-5-/t11-,13-,14+,16+/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@@H]1CC[C@@H]([C@@]2([C@H]1CC(=O)C2)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Viburnum Luzonicum (Plant) Rel Props:Source_db:cmaup_ingredients