[(2S)-2-hydroxy-2-[(2R)-10-hydroxy-5-methoxy-6-oxo-1,2-dihydrofuro[2,3-c]xanthen-2-yl]propyl] acetate
PubChem CID: 163045763
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| Topological Polar Surface Area | 112.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 653.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2S)-2-hydroxy-2-[(2R)-10-hydroxy-5-methoxy-6-oxo-1,2-dihydrofuro[2,3-c]xanthen-2-yl]propyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C21H20O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TWYDJBNJGIIVDL-IERDGZPVSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.153 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.291 |
| Compound Name | [(2S)-2-hydroxy-2-[(2R)-10-hydroxy-5-methoxy-6-oxo-1,2-dihydrofuro[2,3-c]xanthen-2-yl]propyl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 400.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.116 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 400.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.019115979310346 |
| Inchi | InChI=1S/C21H20O8/c1-10(22)27-9-21(2,25)16-7-12-14(28-16)8-15(26-3)17-18(24)11-5-4-6-13(23)19(11)29-20(12)17/h4-6,8,16,23,25H,7,9H2,1-3H3/t16-,21+/m1/s1 |
| Smiles | CC(=O)OC[C@@](C)([C@H]1CC2=C3C(=C(C=C2O1)OC)C(=O)C4=C(O3)C(=CC=C4)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Psorospermum Febrifugum (Plant) Rel Props:Source_db:cmaup_ingredients