4-[(2S,3S)-3-(hydroxymethyl)-6-[(E)-3-methoxyprop-1-enyl]-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol
PubChem CID: 11152106
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 88.4 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 442.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 4-[(2S,3S)-3-(hydroxymethyl)-6-[(E)-3-methoxyprop-1-enyl]-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C19H20O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NISIPBVHOHIEJR-XVXNLHAJSA-N |
| Fcsp3 | 0.2631578947368421 |
| Logs | -3.861 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.233 |
| Compound Name | 4-[(2S,3S)-3-(hydroxymethyl)-6-[(E)-3-methoxyprop-1-enyl]-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 344.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.3421506 |
| Inchi | InChI=1S/C19H20O6/c1-23-8-2-3-12-4-7-16-17(9-12)24-18(11-20)19(25-16)13-5-6-14(21)15(22)10-13/h2-7,9-10,18-22H,8,11H2,1H3/b3-2+/t18-,19-/m0/s1 |
| Smiles | COC/C=C/C1=CC2=C(C=C1)O[C@H]([C@@H](O2)CO)C3=CC(=C(C=C3)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Nutans (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Petalostemon Gattingeri (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Solanum Sodomeum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Stachys Mucronata (Plant) Rel Props:Source_db:cmaup_ingredients