Mitchellene D
PubChem CID: 54671804
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| Compound Synonyms | Mitchellene D, CHEBI:69352, Q27137693, rel-(4aS,5S,8S,8aS)-8-[(1R)-1-carboxyethyl]-5-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 412.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (4aS,5S,8S,8aS)-8-[(1R)-1-carboxyethyl]-5-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C15H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KRUUDBOQHFKKKU-SNCMFLLNSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -2.972 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.91 |
| Compound Name | Mitchellene D |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 266.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 266.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3029894 |
| Inchi | InChI=1S/C15H22O4/c1-8-3-5-12(9(2)14(16)17)13-7-10(15(18)19)4-6-11(8)13/h7-9,11-13H,3-6H2,1-2H3,(H,16,17)(H,18,19)/t8-,9+,11-,12+,13-/m0/s1 |
| Smiles | C[C@H]1CC[C@@H]([C@@H]2[C@H]1CCC(=C2)C(=O)O)[C@@H](C)C(=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eremophila Mitchellii (Plant) Rel Props:Source_db:cmaup_ingredients