[(2R,3R)-3-(3-hydroxy-5-methoxyphenyl)-5-methoxy-7-oxo-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-2-yl]methyl acetate
PubChem CID: 162963623
Connections displayed (default: 10).
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| Topological Polar Surface Area | 110.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 774.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2R,3R)-3-(3-hydroxy-5-methoxyphenyl)-5-methoxy-7-oxo-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-2-yl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C26H22O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SJURZXHCGJQOET-FYYLOGMGSA-N |
| Fcsp3 | 0.2307692307692307 |
| Logs | -5.329 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.847 |
| Compound Name | [(2R,3R)-3-(3-hydroxy-5-methoxyphenyl)-5-methoxy-7-oxo-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-2-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 478.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.126 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 478.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.542265742857144 |
| Inchi | InChI=1S/C26H22O9/c1-13(27)32-12-21-23(14-8-15(28)10-16(9-14)30-2)35-25-20(31-3)11-18-22(29)17-6-4-5-7-19(17)33-24(18)26(25)34-21/h4-11,21,23,28H,12H2,1-3H3/t21-,23-/m1/s1 |
| Smiles | CC(=O)OC[C@@H]1[C@H](OC2=C(C=C3C(=C2O1)OC4=CC=CC=C4C3=O)OC)C5=CC(=CC(=C5)OC)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Muricata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Boehmeria Pannosa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cirsium Carolinianum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Dipentodon Sinicus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Hypericum Oblongifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Pericome Caudata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Piper Lanceifolium (Plant) Rel Props:Source_db:cmaup_ingredients