2-[(2R,3R,4aR,8aS)-3-acetyloxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid
PubChem CID: 14414333
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| Prediction Swissadme | 1.0 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | IXUSCHCZPPDBLM-JYYAWHABSA-N |
| Fcsp3 | 0.6470588235294118 |
| Rotatable Bond Count | 4.0 |
| Heavy Atom Count | 21.0 |
| Compound Name | 2-[(2R,3R,4aR,8aS)-3-acetyloxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 292.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 292.167 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 493.0 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 292.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 2-[(2R,3R,4aR,8aS)-3-acetyloxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -3.392125 |
| Inchi | InChI=1S/C17H24O4/c1-10-6-5-7-17(4)9-15(21-12(3)18)13(8-14(10)17)11(2)16(19)20/h13-15H,1-2,5-9H2,3-4H3,(H,19,20)/t13-,14+,15-,17-/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@]2(CCCC(=C)[C@@H]2C[C@@H]1C(=C)C(=O)O)C |
| Xlogp | 3.2 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C17H24O4 |
- 1. Outgoing r'ship
FOUND_INto/from Glechoma Longituba (Plant) Rel Props:Source_db:cmaup_ingredients