[(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enyl] 2-(7-methoxy-1,3-benzodioxol-5-yl)acetate
PubChem CID: 5316047
Connections displayed (default: 10).
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| Topological Polar Surface Area | 81.7 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 581.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enyl] 2-(7-methoxy-1,3-benzodioxol-5-yl)acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C21H20O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZPJUGZJBVBQASU-ONEGZZNKSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -4.396 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.83 |
| Compound Name | [(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enyl] 2-(7-methoxy-1,3-benzodioxol-5-yl)acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 400.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.116 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 400.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.255181496551725 |
| Inchi | InChI=1S/C21H20O8/c1-23-15-6-13(7-17-20(15)28-11-26-17)4-3-5-25-19(22)10-14-8-16(24-2)21-18(9-14)27-12-29-21/h3-4,6-9H,5,10-12H2,1-2H3/b4-3+ |
| Smiles | COC1=CC(=CC2=C1OCO2)CC(=O)OC/C=C/C3=CC4=C(C(=C3)OC)OCO4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Conioselinum Vaginatum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Holarrhena Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients