[(1R,4S,4aR)-4,4a-dimethyl-7-oxo-6-propan-2-ylidene-2,3,4,5-tetrahydro-1H-naphthalen-1-yl] 2-methylbut-2-enoate
PubChem CID: 162949103
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| Topological Polar Surface Area | 43.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 617.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1R,4S,4aR)-4,4a-dimethyl-7-oxo-6-propan-2-ylidene-2,3,4,5-tetrahydro-1H-naphthalen-1-yl] 2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C20H28O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SAOVQBGYRBTVLK-BOUXLOLZSA-N |
| Fcsp3 | 0.6 |
| Logs | -4.667 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.126 |
| Compound Name | [(1R,4S,4aR)-4,4a-dimethyl-7-oxo-6-propan-2-ylidene-2,3,4,5-tetrahydro-1H-naphthalen-1-yl] 2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 316.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 316.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.3822342 |
| Inchi | InChI=1S/C20H28O3/c1-7-13(4)19(22)23-18-9-8-14(5)20(6)11-15(12(2)3)17(21)10-16(18)20/h7,10,14,18H,8-9,11H2,1-6H3/t14-,18+,20+/m0/s1 |
| Smiles | CC=C(C)C(=O)O[C@@H]1CC[C@@H]([C@@]2(C1=CC(=O)C(=C(C)C)C2)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fritillaria Verticillata (Plant) Rel Props:Source_db:cmaup_ingredients