(2R,3R,4S,6S)-3-hydroxy-2,4-dimethyl-5-oxo-6-(3,5,6-trimethyl-4-oxopyran-2-yl)heptanoic acid
PubChem CID: 162988176
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| Topological Polar Surface Area | 101.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 598.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R,3R,4S,6S)-3-hydroxy-2,4-dimethyl-5-oxo-6-(3,5,6-trimethyl-4-oxopyran-2-yl)heptanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C17H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZOMYXKHCXGHGJT-ORXWAGORSA-N |
| Fcsp3 | 0.5882352941176471 |
| Logs | -6.771 |
| Rotatable Bond Count | 6.0 |
| Logd | 6.03 |
| Compound Name | (2R,3R,4S,6S)-3-hydroxy-2,4-dimethyl-5-oxo-6-(3,5,6-trimethyl-4-oxopyran-2-yl)heptanoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 324.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 324.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 324.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8686560782608697 |
| Inchi | InChI=1S/C17H24O6/c1-7-12(6)23-16(9(3)13(7)18)10(4)14(19)8(2)15(20)11(5)17(21)22/h8,10-11,15,20H,1-6H3,(H,21,22)/t8-,10-,11-,15-/m1/s1 |
| Smiles | CC1=C(OC(=C(C1=O)C)[C@H](C)C(=O)[C@@H](C)[C@H]([C@@H](C)C(=O)O)O)C |
| Nring | 5.0 |
| 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