2-[(2R,4aS,7R,8S,8aR)-7-acetyloxy-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid
PubChem CID: 15699303
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| Topological Polar Surface Area | 83.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 499.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 2-[(2R,4aS,7R,8S,8aR)-7-acetyloxy-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C17H26O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | POZYOVPQCDLBIQ-VJDWVQAOSA-N |
| Fcsp3 | 0.7647058823529411 |
| Logs | -2.204 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.888 |
| Compound Name | 2-[(2R,4aS,7R,8S,8aR)-7-acetyloxy-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 310.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 310.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 310.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1258179999999998 |
| Inchi | InChI=1S/C17H26O5/c1-10(15(19)20)12-5-7-16(3)8-6-14(22-11(2)18)17(4,21)13(16)9-12/h12-14,21H,1,5-9H2,2-4H3,(H,19,20)/t12-,13-,14-,16+,17+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1CC[C@@]2(CC[C@H](C[C@H]2[C@]1(C)O)C(=C)C(=O)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hyptis Suaveolens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Oenanthe Crocata (Plant) Rel Props:Source_db:cmaup_ingredients