5,6-Bis(1,3-benzodioxol-5-yl)-11,12-bis(1,3-benzodioxol-5-ylmethyl)-2,9,13-trioxatricyclo[8.2.1.04,7]tridecane
PubChem CID: 102344899
Connections displayed (default: 10).
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| Topological Polar Surface Area | 102.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,6-bis(1,3-benzodioxol-5-yl)-11,12-bis(1,3-benzodioxol-5-ylmethyl)-2,9,13-trioxatricyclo[8.2.1.04,7]tridecane |
| Prediction Hob | 0.0 |
| Xlogp | 7.1 |
| Molecular Formula | C40H36O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GBMJYIMQYSSXMR-UHFFFAOYSA-N |
| Fcsp3 | 0.4 |
| Logs | -0.59 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.299 |
| Compound Name | 5,6-Bis(1,3-benzodioxol-5-yl)-11,12-bis(1,3-benzodioxol-5-ylmethyl)-2,9,13-trioxatricyclo[8.2.1.04,7]tridecane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 692.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 692.226 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 692.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.572680694117647 |
| Inchi | InChI=1S/C40H36O11/c1-5-29-33(47-17-43-29)11-21(1)9-25-26(10-22-2-6-30-34(12-22)48-18-44-30)40-42-16-28-27(15-41-39(25)51-40)37(23-3-7-31-35(13-23)49-19-45-31)38(28)24-4-8-32-36(14-24)50-20-46-32/h1-8,11-14,25-28,37-40H,9-10,15-20H2 |
| Smiles | C1C2C(COC3C(C(C(O1)O3)CC4=CC5=C(C=C4)OCO5)CC6=CC7=C(C=C6)OCO7)C(C2C8=CC9=C(C=C8)OCO9)C1=CC2=C(C=C1)OCO2 |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Syringa Pinnafolia (Plant) Rel Props:Source_db:cmaup_ingredients