1-[6-(6-Acetonyl-4-methoxy-1,3-benzodioxol-5-yl)-7-methoxy-1,3-benzodioxol-5-yl]propan-2-one
PubChem CID: 71726088
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL2386331, DTXSID501144414, 1-[6-(6-acetonyl-4-methoxy-1,3-benzodioxol-5-yl)-7-methoxy-1,3-benzodioxol-5-yl]propan-2-one, 1441710-14-0, 2-Propanone, 1,1a(2)-(4,4a(2)-dimethoxy[5,5a(2)-bi-1,3-benzodioxole]-6,6a(2)-diyl)bis- |
|---|---|
| Topological Polar Surface Area | 89.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 585.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 1-[7-methoxy-6-[4-methoxy-6-(2-oxopropyl)-1,3-benzodioxol-5-yl]-1,3-benzodioxol-5-yl]propan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C22H22O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VSTIJDYPLCUJNX-UHFFFAOYSA-N |
| Fcsp3 | 0.3636363636363636 |
| Logs | -4.409 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.985 |
| Compound Name | 1-[6-(6-Acetonyl-4-methoxy-1,3-benzodioxol-5-yl)-7-methoxy-1,3-benzodioxol-5-yl]propan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 414.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.131 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 414.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7301420000000007 |
| Inchi | InChI=1S/C22H22O8/c1-11(23)5-13-7-15-19(29-9-27-15)21(25-3)17(13)18-14(6-12(2)24)8-16-20(22(18)26-4)30-10-28-16/h7-8H,5-6,9-10H2,1-4H3 |
| Smiles | CC(=O)CC1=CC2=C(C(=C1C3=C(C4=C(C=C3CC(=O)C)OCO4)OC)OC)OCO2 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Neglecta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all