Dimethyl 2-(1,3-benzodioxol-5-ylmethyl)-3-(5,6-dihydro-1,3-benzodioxol-5-ylmethyl)butanedioate
PubChem CID: 44566344
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| Compound Synonyms | CHEMBL447952 |
|---|---|
| Topological Polar Surface Area | 89.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 714.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | dimethyl 2-(1,3-benzodioxol-5-ylmethyl)-3-(5,6-dihydro-1,3-benzodioxol-5-ylmethyl)butanedioate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Is Pains | False |
| Molecular Formula | C22H24O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QDUBPFJNGXKXDZ-UHFFFAOYSA-N |
| Fcsp3 | 0.4545454545454545 |
| Rotatable Bond Count | 9.0 |
| Compound Name | Dimethyl 2-(1,3-benzodioxol-5-ylmethyl)-3-(5,6-dihydro-1,3-benzodioxol-5-ylmethyl)butanedioate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 416.147 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 416.147 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 416.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9036412000000014 |
| Inchi | InChI=1S/C22H24O8/c1-25-21(23)15(7-13-3-5-17-19(9-13)29-11-27-17)16(22(24)26-2)8-14-4-6-18-20(10-14)30-12-28-18/h3,5-6,9-10,14-16H,4,7-8,11-12H2,1-2H3 |
| Smiles | COC(=O)C(CC1CC=C2C(=C1)OCO2)C(CC3=CC4=C(C=C3)OCO4)C(=O)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Justicia Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients