9-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-methoxy-6H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
PubChem CID: 10984243
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 174.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 858.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 9-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-methoxy-6H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C26H24O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JOXKXRDADBEAPC-WQECCOASSA-N |
| Fcsp3 | 0.3461538461538461 |
| Logs | -4.755 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.187 |
| Compound Name | 9-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-methoxy-6H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 528.127 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 528.127 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 528.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.036768147368423 |
| Inchi | InChI=1S/C26H24O12/c1-33-24-12-6-17-16(35-9-36-17)5-11(12)19(20-13(24)8-34-25(20)32)10-2-3-14(28)15(4-10)37-26-23(31)22(30)21(29)18(7-27)38-26/h2-6,18,21-23,26-31H,7-9H2,1H3/t18-,21-,22+,23-,26-/m1/s1 |
| Smiles | COC1=C2COC(=O)C2=C(C3=CC4=C(C=C31)OCO4)C5=CC(=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypoestes Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients