5-[(3S)-6-hydroxy-7,8-dimethoxy-3,4-dihydro-2H-chromen-3-yl]-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione
PubChem CID: 5316029
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| Topological Polar Surface Area | 101.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 667.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 5-[(3S)-6-hydroxy-7,8-dimethoxy-3,4-dihydro-2H-chromen-3-yl]-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C19H20O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JUJPNIDLVJQYEY-SNVBAGLBSA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -3.427 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.923 |
| Compound Name | 5-[(3S)-6-hydroxy-7,8-dimethoxy-3,4-dihydro-2H-chromen-3-yl]-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 376.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.116 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 376.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.104082644444445 |
| Inchi | InChI=1S/C19H20O8/c1-23-16-13(21)7-11(14(22)18(16)25-3)10-5-9-6-12(20)17(24-2)19(26-4)15(9)27-8-10/h6-7,10,20H,5,8H2,1-4H3/t10-/m1/s1 |
| Smiles | COC1=C(C=C2C[C@H](COC2=C1OC)C3=CC(=O)C(=C(C3=O)OC)OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Abrus Precatorius (Plant) Rel Props:Source_db:cmaup_ingredients