9-(1,3-benzodioxol-5-yl)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one
PubChem CID: 163019023
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 131.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 842.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 9-(1,3-benzodioxol-5-yl)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.4 |
| Molecular Formula | C27H26O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MHFFMNJSTPVFLD-ULGZCJNSSA-N |
| Fcsp3 | 0.3703703703703703 |
| Logs | -5.464 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.408 |
| Compound Name | 9-(1,3-benzodioxol-5-yl)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 526.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 526.148 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 526.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.544441747368422 |
| Inchi | InChI=1S/C27H26O11/c1-31-17-7-13-14(8-18(17)32-2)25(38-27-24(29)23(28)20(33-3)10-35-27)15-9-34-26(30)22(15)21(13)12-4-5-16-19(6-12)37-11-36-16/h4-8,20,23-24,27-29H,9-11H2,1-3H3/t20-,23+,24-,27+/m1/s1 |
| Smiles | CO[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)OC2=C3COC(=O)C3=C(C4=CC(=C(C=C42)OC)OC)C5=CC6=C(C=C5)OCO6 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phedimus Aizoon (Plant) Rel Props:Source_db:cmaup_ingredients