[(1S,2S)-1-(1,3-benzodioxol-5-yl)-2-methyl-3-oxobutyl] 1,3-benzodioxole-5-carboxylate
PubChem CID: 162973074
Connections displayed (default: 10).
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| Topological Polar Surface Area | 80.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 565.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(1S,2S)-1-(1,3-benzodioxol-5-yl)-2-methyl-3-oxobutyl] 1,3-benzodioxole-5-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C20H18O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NYJDPARBGPGZBE-WYRIXSBYSA-N |
| Fcsp3 | 0.3 |
| Logs | -4.892 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.321 |
| Compound Name | [(1S,2S)-1-(1,3-benzodioxol-5-yl)-2-methyl-3-oxobutyl] 1,3-benzodioxole-5-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 370.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 370.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.05990228888889 |
| Inchi | InChI=1S/C20H18O7/c1-11(12(2)21)19(13-3-5-15-17(7-13)25-9-23-15)27-20(22)14-4-6-16-18(8-14)26-10-24-16/h3-8,11,19H,9-10H2,1-2H3/t11-,19+/m1/s1 |
| Smiles | C[C@@H]([C@@H](C1=CC2=C(C=C1)OCO2)OC(=O)C3=CC4=C(C=C3)OCO4)C(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Fauriei (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Artemisia Arbuscula (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cheilanthes Mysurensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Citrus Reshni (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Dacrycarpus Imbricatus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Lonchocarpus Urucu (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Myristica Argentea (Plant) Rel Props:Source_db:cmaup_ingredients