[(2S,3S)-3-(acetyloxymethyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]butyl] acetate
PubChem CID: 11720286
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| Compound Synonyms | CHEMBL523996 |
|---|---|
| Topological Polar Surface Area | 108.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 672.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2S,3S)-3-(acetyloxymethyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]butyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C26H30O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HIELASMWAXKZPF-WOJBJXKFSA-N |
| Fcsp3 | 0.4615384615384615 |
| Logs | -4.962 |
| Rotatable Bond Count | 13.0 |
| Logd | 3.473 |
| Compound Name | [(2S,3S)-3-(acetyloxymethyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]butyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.184 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 502.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.86426586666667 |
| Inchi | InChI=1S/C26H30O10/c1-15(27)31-11-19(5-17-7-21(29-3)25-23(9-17)33-13-35-25)20(12-32-16(2)28)6-18-8-22(30-4)26-24(10-18)34-14-36-26/h7-10,19-20H,5-6,11-14H2,1-4H3/t19-,20-/m1/s1 |
| Smiles | CC(=O)OC[C@@H](CC1=CC2=C(C(=C1)OC)OCO2)[C@H](CC3=CC4=C(C(=C3)OC)OCO4)COC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Peperomia Duclouxii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all