2-[(2R,4aR,8R,8aR)-4a-hydroperoxy-8,8a-dimethyl-7-oxo-2,3,4,8-tetrahydro-1H-naphthalen-2-yl]prop-2-enoic acid
PubChem CID: 15699282
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| Topological Polar Surface Area | 83.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 494.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 2-[(2R,4aR,8R,8aR)-4a-hydroperoxy-8,8a-dimethyl-7-oxo-2,3,4,8-tetrahydro-1H-naphthalen-2-yl]prop-2-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C15H20O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UFRDKFWPXLFPNT-RBDSIQFVSA-N |
| Fcsp3 | 0.6 |
| Logs | -2.007 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.127 |
| Compound Name | 2-[(2R,4aR,8R,8aR)-4a-hydroperoxy-8,8a-dimethyl-7-oxo-2,3,4,8-tetrahydro-1H-naphthalen-2-yl]prop-2-enoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 280.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 280.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.375384 |
| Inchi | InChI=1S/C15H20O5/c1-9(13(17)18)11-4-6-15(20-19)7-5-12(16)10(2)14(15,3)8-11/h5,7,10-11,19H,1,4,6,8H2,2-3H3,(H,17,18)/t10-,11+,14+,15+/m0/s1 |
| Smiles | C[C@H]1C(=O)C=C[C@]2([C@@]1(C[C@@H](CC2)C(=C)C(=O)O)C)OO |
| 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