4-[(3R)-3-(hydroxymethyl)-6-[(2R)-2-(hydroxymethyl)-6-[(E)-3-hydroxyprop-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol
PubChem CID: 11755474
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 138.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 734.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 4-[(3R)-3-(hydroxymethyl)-6-[(2R)-2-(hydroxymethyl)-6-[(E)-3-hydroxyprop-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C27H26O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VFRNUFCAUUHPDI-PDYGETQNSA-N |
| Fcsp3 | 0.2592592592592592 |
| Logs | -4.516 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.247 |
| Compound Name | 4-[(3R)-3-(hydroxymethyl)-6-[(2R)-2-(hydroxymethyl)-6-[(E)-3-hydroxyprop-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 494.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 494.158 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 494.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.278475200000002 |
| Inchi | InChI=1S/C27H26O9/c28-9-1-2-15-3-7-20-22(10-15)36-27(24(13-29)33-20)17-5-8-21-23(12-17)34-25(14-30)26(35-21)16-4-6-18(31)19(32)11-16/h1-8,10-12,24-32H,9,13-14H2/b2-1+/t24-,25-,26?,27?/m1/s1 |
| Smiles | C1=CC2=C(C=C1/C=C/CO)OC([C@H](O2)CO)C3=CC4=C(C=C3)OC([C@H](O4)CO)C5=CC(=C(C=C5)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artabotrys Hexapetalus (Plant) Rel Props:Source_db:cmaup_ingredients