dimethyl (2S,3Z)-2-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzodioxol-5-ylmethylidene)butanedioate
PubChem CID: 129416160
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| Topological Polar Surface Area | 89.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 662.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | dimethyl (2S,3Z)-2-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzodioxol-5-ylmethylidene)butanedioate |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C22H20O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MHPJAZYITXHVOI-UJPCXNRSSA-N |
| Fcsp3 | 0.2727272727272727 |
| Logs | -5.369 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.013 |
| Compound Name | dimethyl (2S,3Z)-2-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzodioxol-5-ylmethylidene)butanedioate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 412.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.116 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 412.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.445442800000001 |
| Inchi | InChI=1S/C22H20O8/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/h3-7,9-10,16H,8,11-12H2,1-2H3/b15-7-/t16-/m0/s1 |
| Smiles | COC(=O)[C@@H](CC1=CC2=C(C=C1)OCO2)/C(=C/C3=CC4=C(C=C3)OCO4)/C(=O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Smyrnium Olusatrum (Plant) Rel Props:Source_db:cmaup_ingredients