(2S,4R)-2-[13-(1,3-benzodioxol-5-yl)tridecanoyl]-4-hydroxycyclohexane-1,3-dione
PubChem CID: 162894021
Connections displayed (default: 10).
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| Topological Polar Surface Area | 89.9 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 617.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,4R)-2-[13-(1,3-benzodioxol-5-yl)tridecanoyl]-4-hydroxycyclohexane-1,3-dione |
| Prediction Hob | 0.0 |
| Xlogp | 6.3 |
| Molecular Formula | C26H36O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZPUDKJGXPWYQAX-RDGATRHJSA-N |
| Fcsp3 | 0.6538461538461539 |
| Logs | -3.51 |
| Rotatable Bond Count | 14.0 |
| Logd | 3.877 |
| Compound Name | (2S,4R)-2-[13-(1,3-benzodioxol-5-yl)tridecanoyl]-4-hydroxycyclohexane-1,3-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 444.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 444.251 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 444.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.792671600000002 |
| Inchi | InChI=1S/C26H36O6/c27-20(25-21(28)14-15-22(29)26(25)30)12-10-8-6-4-2-1-3-5-7-9-11-19-13-16-23-24(17-19)32-18-31-23/h13,16-17,22,25,29H,1-12,14-15,18H2/t22-,25+/m1/s1 |
| Smiles | C1CC(=O)[C@@H](C(=O)[C@@H]1O)C(=O)CCCCCCCCCCCCC2=CC3=C(C=C2)OCO3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Gaudichaudii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gentiana Makinoi (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Metanarthecium Luteoviride (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Pandanus Tectorius (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Sarcococca Saligna (Plant) Rel Props:Source_db:cmaup_ingredients