[(4S,4aR,8aR)-4,4a-dimethyl-7-oxo-6-propan-2-ylidene-2,3,4,5,8,8a-hexahydro-1H-naphthalen-2-yl] (Z)-3-methylsulfanylprop-2-enoate
PubChem CID: 5318694
Connections displayed (default: 10).
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| Topological Polar Surface Area | 68.7 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 545.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(4S,4aR,8aR)-4,4a-dimethyl-7-oxo-6-propan-2-ylidene-2,3,4,5,8,8a-hexahydro-1H-naphthalen-2-yl] (Z)-3-methylsulfanylprop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C19H28O3S |
| Prediction Swissadme | 1.0 |
| Inchi Key | HDHDUJDLKYTRAS-ARZWYJGESA-N |
| Fcsp3 | 0.6842105263157895 |
| Logs | -4.566 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.386 |
| Compound Name | [(4S,4aR,8aR)-4,4a-dimethyl-7-oxo-6-propan-2-ylidene-2,3,4,5,8,8a-hexahydro-1H-naphthalen-2-yl] (Z)-3-methylsulfanylprop-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 336.176 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.176 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 336.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.4090814 |
| Inchi | InChI=1S/C19H28O3S/c1-12(2)16-11-19(4)13(3)8-15(9-14(19)10-17(16)20)22-18(21)6-7-23-5/h6-7,13-15H,8-11H2,1-5H3/b7-6-/t13-,14+,15?,19+/m0/s1 |
| Smiles | C[C@H]1CC(C[C@H]2[C@@]1(CC(=C(C)C)C(=O)C2)C)OC(=O)/C=C\SC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Orixa Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Petasites Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients