dimethyl (2R,3R)-2,3-bis(1,3-benzodioxol-5-ylmethyl)butanedioate
PubChem CID: 46894017
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3361250 |
|---|---|
| Topological Polar Surface Area | 89.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 558.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | dimethyl (2R,3R)-2,3-bis(1,3-benzodioxol-5-ylmethyl)butanedioate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Is Pains | False |
| Molecular Formula | C22H22O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YKLDSNGNWJIDLS-HZPDHXFCSA-N |
| Fcsp3 | 0.3636363636363636 |
| Rotatable Bond Count | 9.0 |
| Compound Name | dimethyl (2R,3R)-2,3-bis(1,3-benzodioxol-5-ylmethyl)butanedioate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 414.131 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 414.131 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 414.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.3037420000000015 |
| Inchi | InChI=1S/C22H22O8/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/h3-6,9-10,15-16H,7-8,11-12H2,1-2H3/t15-,16-/m1/s1 |
| Smiles | COC(=O)[C@H](CC1=CC2=C(C=C1)OCO2)[C@@H](CC3=CC4=C(C=C3)OCO4)C(=O)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Smyrnium Olusatrum (Plant) Rel Props:Source_db:cmaup_ingredients