[(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-5,8-dimethoxy-7-oxo-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-2-yl]methyl acetate
PubChem CID: 162950650
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| Topological Polar Surface Area | 119.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 821.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-5,8-dimethoxy-7-oxo-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-2-yl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C27H24O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JGUCFADCNWOGOA-ZJSXRUAMSA-N |
| Fcsp3 | 0.2592592592592592 |
| Logs | -1.721 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.254 |
| Compound Name | [(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-5,8-dimethoxy-7-oxo-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-2-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 508.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 508.137 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 508.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.620669800000002 |
| Inchi | InChI=1S/C27H24O10/c1-13(28)34-12-21-24(14-8-9-16(29)19(10-14)32-3)37-26-20(33-4)11-15-23(30)22-17(31-2)6-5-7-18(22)35-25(15)27(26)36-21/h5-11,21,24,29H,12H2,1-4H3/t21-,24-/m1/s1 |
| Smiles | CC(=O)OC[C@@H]1[C@H](OC2=C(C=C3C(=C2O1)OC4=C(C3=O)C(=CC=C4)OC)OC)C5=CC(=C(C=C5)O)OC |
| Nring | 0.0 |
| 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