(2S)-7-[(S)-[(2S,3aR,6aR)-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-phenylmethoxy]-5-hydroxy-2-phenyl-2,3-dihydrochromen-4-one
PubChem CID: 11812741
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| Topological Polar Surface Area | 91.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 773.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S)-7-[(S)-[(2S,3aR,6aR)-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-phenylmethoxy]-5-hydroxy-2-phenyl-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C28H24O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FBEFSQXVOZIBTF-WHLVAYQISA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -6.336 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.859 |
| Compound Name | (2S)-7-[(S)-[(2S,3aR,6aR)-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-phenylmethoxy]-5-hydroxy-2-phenyl-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 472.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 472.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.57942802857143 |
| Inchi | InChI=1S/C28H24O7/c29-19-11-18(12-24-27(19)20(30)13-21(33-24)16-7-3-1-4-8-16)32-28(17-9-5-2-6-10-17)25-14-22-23(34-25)15-26(31)35-22/h1-12,21-23,25,28-29H,13-15H2/t21-,22+,23+,25-,28-/m0/s1 |
| Smiles | C1[C@@H]2[C@@H](CC(=O)O2)O[C@@H]1[C@H](C3=CC=CC=C3)OC4=CC(=C5C(=O)C[C@H](OC5=C4)C6=CC=CC=C6)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Goniothalamus Cheliensis (Plant) Rel Props:Source_db:cmaup_ingredients