1-[(2R,4aS,10aS)-7,9-dihydroxy-2-(2-hydroxypropan-2-yl)-4a-methyl-3,4,10,10a-tetrahydro-2H-pyrano[3,2-b]chromen-6-yl]-2-methylpropan-1-one
PubChem CID: 132566291
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| Compound Synonyms | CHEMBL3982173 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 546.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 1-[(2R,4aS,10aS)-7,9-dihydroxy-2-(2-hydroxypropan-2-yl)-4a-methyl-3,4,10,10a-tetrahydro-2H-pyrano[3,2-b]chromen-6-yl]-2-methylpropan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C20H28O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TUOSTKQJYCNPMD-SIFCLUCFSA-N |
| Fcsp3 | 0.65 |
| Logs | -3.583 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.915 |
| Compound Name | 1-[(2R,4aS,10aS)-7,9-dihydroxy-2-(2-hydroxypropan-2-yl)-4a-methyl-3,4,10,10a-tetrahydro-2H-pyrano[3,2-b]chromen-6-yl]-2-methylpropan-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 364.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 364.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.056784830769232 |
| Inchi | InChI=1S/C20H28O6/c1-10(2)17(23)16-13(22)9-12(21)11-8-15-20(5,26-18(11)16)7-6-14(25-15)19(3,4)24/h9-10,14-15,21-22,24H,6-8H2,1-5H3/t14-,15+,20+/m1/s1 |
| Smiles | CC(C)C(=O)C1=C(C=C(C2=C1O[C@]3(CC[C@@H](O[C@H]3C2)C(C)(C)O)C)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients