[(2S)-4-hydroxy-2-(2-hydroxypropan-2-yl)-5-oxo-2,3-dihydrofuro[3,2-g]chromen-7-yl]methyl (Z)-2-methylbut-2-enoate
PubChem CID: 162874458
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 102.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 678.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(2S)-4-hydroxy-2-(2-hydroxypropan-2-yl)-5-oxo-2,3-dihydrofuro[3,2-g]chromen-7-yl]methyl (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C20H22O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PWBQERDUTAUICC-AVFOEOQDSA-N |
| Fcsp3 | 0.4 |
| Logs | -2.832 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.118 |
| Compound Name | [(2S)-4-hydroxy-2-(2-hydroxypropan-2-yl)-5-oxo-2,3-dihydrofuro[3,2-g]chromen-7-yl]methyl (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 374.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 374.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.270785874074075 |
| Inchi | InChI=1S/C20H22O7/c1-5-10(2)19(23)25-9-11-6-13(21)17-15(26-11)8-14-12(18(17)22)7-16(27-14)20(3,4)24/h5-6,8,16,22,24H,7,9H2,1-4H3/b10-5-/t16-/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)OCC1=CC(=O)C2=C(C3=C(C=C2O1)O[C@@H](C3)C(C)(C)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Adlumia Fungosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Baccharis Flabellata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Juglans Regia (Plant) Rel Props:Source_db:cmaup_ingredients