3-(2-Hydroxy-4-methoxy-phenyl)-5-methoxy-8,8-dimethyl-8H-pyrano[3,2-g]chromen-4-one
PubChem CID: 636496
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| Compound Synonyms | 2\'-Hydroxy-5,4\'-dimethoxy-2\'\',2\'\'-dimethylpyran-[5\'\',6\'\':6,7]isoflavone, 3-(2-Hydroxy-4-methoxy-phenyl)-5-methoxy-8,8-dimethyl-8H-pyrano[3,2-g]chromen-4-one, 7-(2-hydroxy-4-methoxyphenyl)-5-methoxy-2,2-dimethyl-2H,6H-pyrano[3,2-g]chromen-6-one, InChI=1/C22H20O6/c1-22(2)8-7-14-17(28-22)10-18-19(21(14)26-4)20(24)15(11-27-18)13-6-5-12(25-3)9-16(13)23/h5-11,23H,1-4H |
|---|---|
| Topological Polar Surface Area | 74.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 668.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-(2-hydroxy-4-methoxyphenyl)-5-methoxy-2,2-dimethylpyrano[3,2-g]chromen-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C22H20O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HVEWGSVMGTYARC-UHFFFAOYSA-N |
| Fcsp3 | 0.2272727272727272 |
| Logs | -3.484 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.492 |
| Compound Name | 3-(2-Hydroxy-4-methoxy-phenyl)-5-methoxy-8,8-dimethyl-8H-pyrano[3,2-g]chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 380.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 380.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.250312342857144 |
| Inchi | InChI=1S/C22H20O6/c1-22(2)8-7-14-17(28-22)10-18-19(21(14)26-4)20(24)15(11-27-18)13-6-5-12(25-3)9-16(13)23/h5-11,23H,1-4H3 |
| Smiles | CC1(C=CC2=C(O1)C=C3C(=C2OC)C(=O)C(=CO3)C4=C(C=C(C=C4)OC)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erythrina Variegata (Plant) Rel Props:Source_db:cmaup_ingredients