[(1R,2S,3R)-1,4-bis(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl] acetate
PubChem CID: 162923095
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| Topological Polar Surface Area | 63.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 539.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1R,2S,3R)-1,4-bis(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C22H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JGKHKCJSHZISNL-ALLJEULLSA-N |
| Fcsp3 | 0.4090909090909091 |
| Logs | -6.083 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.188 |
| Compound Name | [(1R,2S,3R)-1,4-bis(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 384.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 384.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.115196457142858 |
| Inchi | InChI=1S/C22H24O6/c1-13(8-16-4-6-18-20(9-16)26-11-24-18)14(2)22(28-15(3)23)17-5-7-19-21(10-17)27-12-25-19/h4-7,9-10,13-14,22H,8,11-12H2,1-3H3/t13-,14+,22-/m1/s1 |
| Smiles | C[C@H](CC1=CC2=C(C=C1)OCO2)[C@H](C)[C@H](C3=CC4=C(C=C3)OCO4)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Casuarina Equisetifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Mollugo Pentaphylla (Plant) Rel Props:Source_db:cmaup_ingredients