5-Hydroxy-8-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-2H,6H-benzo(1,2-b:5,4-b')dipyran-6-one
PubChem CID: 10915521
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| Compound Synonyms | 5-Hydroxy-8-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-2H,6H-benzo[1,2-b:5,4-b']dipyran-6-one, 5-hydroxy-8-(4-hydroxy-3-methoxyphenyl)-2,2-dimethylpyrano(3,2-g)chromen-6-one, 5-hydroxy-8-(4-hydroxy-3-methoxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one, 5-Hydroxy-8-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-2H,6H-benzo(1,2-b:5,4-b')dipyran-6-one, LMPK12110798, 461677-63-4 |
|---|---|
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 653.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-8-(4-hydroxy-3-methoxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C21H18O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NTKOJTKKDRUJDE-UHFFFAOYSA-N |
| Fcsp3 | 0.1904761904761904 |
| Logs | -3.313 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.076 |
| Compound Name | 5-Hydroxy-8-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-2H,6H-benzo(1,2-b:5,4-b')dipyran-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 366.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 366.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.389906318518519 |
| Inchi | InChI=1S/C21H18O6/c1-21(2)7-6-12-16(27-21)10-18-19(20(12)24)14(23)9-15(26-18)11-4-5-13(22)17(8-11)25-3/h4-10,22,24H,1-3H3 |
| Smiles | CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C=C(O3)C4=CC(=C(C=C4)O)OC)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ventilago Leiocarpa (Plant) Rel Props:Source_db:cmaup_ingredients