(3S,4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromene-3,4-diol
PubChem CID: 11310639
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 58.9 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 253.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3S,4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromene-3,4-diol |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C12H16O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WYTBEDBPRKCHGY-QWRGUYRKSA-N |
| Fcsp3 | 0.5 |
| Logs | -1.723 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.104 |
| Compound Name | (3S,4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromene-3,4-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 224.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 224.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 224.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9395871999999996 |
| Inchi | InChI=1S/C12H16O4/c1-12(2)11(14)10(13)8-6-7(15-3)4-5-9(8)16-12/h4-6,10-11,13-14H,1-3H3/t10-,11-/m0/s1 |
| Smiles | CC1([C@H]([C@H](C2=C(O1)C=CC(=C2)OC)O)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Duranta Erecta (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Verbena Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients