(2S,4R)-2-[11-(1,3-benzodioxol-5-yl)undecanoyl]-4-hydroxycyclohexane-1,3-dione
PubChem CID: 162848191
Connections displayed (default: 10).
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| Topological Polar Surface Area | 89.9 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 588.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,4R)-2-[11-(1,3-benzodioxol-5-yl)undecanoyl]-4-hydroxycyclohexane-1,3-dione |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C24H32O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VMRCJHDMRMZQBE-OFNKIYASSA-N |
| Fcsp3 | 0.625 |
| Logs | -3.721 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.721 |
| Compound Name | (2S,4R)-2-[11-(1,3-benzodioxol-5-yl)undecanoyl]-4-hydroxycyclohexane-1,3-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 416.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 416.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.073286800000002 |
| Inchi | InChI=1S/C24H32O6/c25-18(23-19(26)12-13-20(27)24(23)28)10-8-6-4-2-1-3-5-7-9-17-11-14-21-22(15-17)30-16-29-21/h11,14-15,20,23,27H,1-10,12-13,16H2/t20-,23+/m1/s1 |
| Smiles | C1CC(=O)[C@@H](C(=O)[C@@H]1O)C(=O)CCCCCCCCCCC2=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