2-[(2R,7R,8R,8aR)-7-acetyloxy-8,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl]prop-2-enoic acid
PubChem CID: 15699286
Connections displayed (default: 10).
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| Topological Polar Surface Area | 80.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 574.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 2-[(2R,7R,8R,8aR)-7-acetyloxy-8,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl]prop-2-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C17H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KOQZRRFLUNPTKN-RGBHZWMGSA-N |
| Fcsp3 | 0.5882352941176471 |
| Logs | -2.443 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.75 |
| Compound Name | 2-[(2R,7R,8R,8aR)-7-acetyloxy-8,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl]prop-2-enoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 306.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 306.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1008195999999995 |
| Inchi | InChI=1S/C17H22O5/c1-9(16(20)21)12-5-6-13-7-14(19)15(22-11(3)18)10(2)17(13,4)8-12/h7,10,12,15H,1,5-6,8H2,2-4H3,(H,20,21)/t10-,12+,15+,17+/m0/s1 |
| Smiles | C[C@H]1[C@H](C(=O)C=C2[C@@]1(C[C@@H](CC2)C(=C)C(=O)O)C)OC(=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