2-[(2R,4aR,8R,8aR)-6-acetyloxy-4a-hydroperoxy-8,8a-dimethyl-7-oxo-2,3,4,8-tetrahydro-1H-naphthalen-2-yl]prop-2-enoic acid
PubChem CID: 101615550
Connections displayed (default: 10).
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| Topological Polar Surface Area | 110.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 635.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 2-[(2R,4aR,8R,8aR)-6-acetyloxy-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 | 1.5 |
| Molecular Formula | C17H22O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ORRRVLHZUXGGCG-ZSRFRPKPSA-N |
| Fcsp3 | 0.5882352941176471 |
| Logs | -1.778 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.165 |
| Compound Name | 2-[(2R,4aR,8R,8aR)-6-acetyloxy-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 | 338.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 338.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5780072 |
| Inchi | InChI=1S/C17H22O7/c1-9(15(20)21)12-5-6-17(24-22)8-13(23-11(3)18)14(19)10(2)16(17,4)7-12/h8,10,12,22H,1,5-7H2,2-4H3,(H,20,21)/t10-,12+,16+,17+/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)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