(2S,3S)-8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one
PubChem CID: 101288383
Connections displayed (default: 10).
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| Topological Polar Surface Area | 124.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 703.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,3S)-8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C24H20O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WQAYAASFEHKNCW-RXVVDRJESA-N |
| Fcsp3 | 0.2083333333333333 |
| Logs | -5.186 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.694 |
| Compound Name | (2S,3S)-8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 452.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.111 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 452.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.299057848484849 |
| Inchi | InChI=1S/C24H20O9/c1-29-15-7-6-11(8-14(15)27)21-18(10-25)32-24-22-12(9-17(30-2)23(24)33-21)20(28)19-13(26)4-3-5-16(19)31-22/h3-9,18,21,25-27H,10H2,1-2H3/t18-,21-/m0/s1 |
| Smiles | COC1=C(C=C(C=C1)[C@H]2[C@@H](OC3=C4C(=CC(=C3O2)OC)C(=O)C5=C(C=CC=C5O4)O)CO)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients