(2R,3R,4S,6S)-6-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-3-hydroxy-2,4-dimethyl-5-oxoheptanoic acid
PubChem CID: 10980666
Connections displayed (default: 10).
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| Topological Polar Surface Area | 101.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 613.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R,3R,4S,6S)-6-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-3-hydroxy-2,4-dimethyl-5-oxoheptanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C18H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KDBDGPBVVUIYNX-UBEDBUPSSA-N |
| Fcsp3 | 0.6111111111111112 |
| Logs | -2.108 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.616 |
| Compound Name | (2R,3R,4S,6S)-6-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-3-hydroxy-2,4-dimethyl-5-oxoheptanoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 338.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 338.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.15878 |
| Inchi | InChI=1S/C18H26O6/c1-7-13-8(2)14(19)10(4)17(24-13)11(5)15(20)9(3)16(21)12(6)18(22)23/h9,11-12,16,21H,7H2,1-6H3,(H,22,23)/t9-,11-,12-,16-/m1/s1 |
| Smiles | CCC1=C(C(=O)C(=C(O1)[C@H](C)C(=O)[C@@H](C)[C@H]([C@@H](C)C(=O)O)O)C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Oldenlandia Corymbosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Thalictrum Alpinum (Plant) Rel Props:Source_db:cmaup_ingredients