2-[(2R,7S,8R,8aR)-7-hydroxy-8,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl]prop-2-enoic acid
PubChem CID: 15699285
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| Topological Polar Surface Area | 74.6 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 477.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 2-[(2R,7S,8R,8aR)-7-hydroxy-8,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl]prop-2-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C15H20O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JFTHGZFUIMSRLC-FMRSBHEDSA-N |
| Fcsp3 | 0.6 |
| Logs | -2.82 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.121 |
| Compound Name | 2-[(2R,7S,8R,8aR)-7-hydroxy-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 | 264.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 264.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6067902 |
| Inchi | InChI=1S/C15H20O4/c1-8(14(18)19)10-4-5-11-6-12(16)13(17)9(2)15(11,3)7-10/h6,9-10,13,17H,1,4-5,7H2,2-3H3,(H,18,19)/t9-,10+,13-,15+/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)O |
| 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