(2R)-2-(1,3-benzodioxol-5-yl)-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one
PubChem CID: 163037345
Connections displayed (default: 10).
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| Topological Polar Surface Area | 74.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 454.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2R)-2-(1,3-benzodioxol-5-yl)-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C17H14O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HJWPHOMVWPXXPK-CQSZACIVSA-N |
| Fcsp3 | 0.2352941176470588 |
| Logs | -2.799 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.041 |
| Compound Name | (2R)-2-(1,3-benzodioxol-5-yl)-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 314.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 314.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.94530355652174 |
| Inchi | InChI=1S/C17H14O6/c1-20-10-5-11(18)17-12(19)7-14(23-16(17)6-10)9-2-3-13-15(4-9)22-8-21-13/h2-6,14,18H,7-8H2,1H3/t14-/m1/s1 |
| Smiles | COC1=CC(=C2C(=O)C[C@@H](OC2=C1)C3=CC4=C(C=C3)OCO4)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caragana Sinica (Plant) Rel Props:Source_db:cmaup_ingredients