(2Z,4E)-5-deuterio-5-[(1S,6S)-1-hydroxy-2,6-dimethyl-4-oxo-6-(trideuteriomethyl)cyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
PubChem CID: 11973680
Connections displayed (default: 10).
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| Topological Polar Surface Area | 74.6 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 4.0 |
| Molecular Complexity | 494.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2Z,4E)-5-deuterio-5-[(1S,6S)-1-hydroxy-2,6-dimethyl-4-oxo-6-(trideuteriomethyl)cyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C15H20O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JLIDBLDQVAYHNE-CZUPAXLBSA-N |
| Fcsp3 | 0.4666666666666667 |
| Logs | -3.203 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.465 |
| Compound Name | (2Z,4E)-5-deuterio-5-[(1S,6S)-1-hydroxy-2,6-dimethyl-4-oxo-6-(trideuteriomethyl)cyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 268.161 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 268.161 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 268.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.254041524094399 |
| Inchi | InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1/i3D3,6D/t14-,15- |
| Smiles | [2H]/C(=C\C(=C/C(=O)O)\C)/[C@]1(C(=CC(=O)C[C@]1(C)C([2H])([2H])[2H])C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Abrus Precatorius (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dioscorea Polystachya (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Microcos Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Schisandra Sphenanthera (Plant) Rel Props:Source_db:cmaup_ingredients