3-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-2,4-dihydroxy-6-methoxybenzaldehyde
PubChem CID: 163193884
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 79.3 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 317.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 3-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-2,4-dihydroxy-6-methoxybenzaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C13H16O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZAWONMSUGXUADN-NSHDSACASA-N |
| Fcsp3 | 0.4615384615384615 |
| Logs | -2.794 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.815 |
| Compound Name | 3-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-2,4-dihydroxy-6-methoxybenzaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 252.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 252.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5018158666666666 |
| Inchi | InChI=1S/C13H16O5/c1-13(2)11(18-13)4-7-9(15)5-10(17-3)8(6-14)12(7)16/h5-6,11,15-16H,4H2,1-3H3/t11-/m0/s1 |
| Smiles | CC1([C@@H](O1)CC2=C(C(=C(C=C2O)OC)C=O)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astilbe Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Astilbe Macroflora (Plant) Rel Props:Source_db:cmaup_ingredients