[(3S)-5-hydroxy-2,2-dimethyl-8-[[(Z)-2-methylbut-2-enoyl]oxymethyl]-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate
PubChem CID: 163188852
Connections displayed (default: 10).
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| Topological Polar Surface Area | 121.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 935.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(3S)-5-hydroxy-2,2-dimethyl-8-[[(Z)-2-methylbut-2-enoyl]oxymethyl]-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C25H28O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HHRIEKBNNZXBCO-IMMAGOLZSA-N |
| Fcsp3 | 0.48 |
| Logs | -3.359 |
| Rotatable Bond Count | 7.0 |
| Logd | 5.629 |
| Compound Name | [(3S)-5-hydroxy-2,2-dimethyl-8-[[(Z)-2-methylbut-2-enoyl]oxymethyl]-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 472.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.173 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 472.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.251285058823531 |
| Inchi | InChI=1S/C25H28O9/c1-7-12(2)22(28)30-11-14-8-16(26)20-18(31-14)10-17-15(21(20)27)9-19(24(4,5)34-17)32-23(29)25(6)13(3)33-25/h7-8,10,13,19,27H,9,11H2,1-6H3/b12-7-/t13-,19-,25-/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)OCC1=CC(=O)C2=C(C3=C(C=C2O1)OC([C@H](C3)OC(=O)[C@@]4([C@@H](O4)C)C)(C)C)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