[(2R,3R)-3-(acetyloxymethyl)-2-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dimethoxyphenyl)butyl] acetate
PubChem CID: 44474259
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| Topological Polar Surface Area | 89.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 626.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2R,3R)-3-(acetyloxymethyl)-2-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dimethoxyphenyl)butyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C25H30O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OJKXLUIFUZRGOO-SFTDATJTSA-N |
| Fcsp3 | 0.44 |
| Logs | -5.062 |
| Rotatable Bond Count | 13.0 |
| Logd | 3.357 |
| Compound Name | [(2R,3R)-3-(acetyloxymethyl)-2-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dimethoxyphenyl)butyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 458.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.733534309090912 |
| Inchi | InChI=1S/C25H30O8/c1-16(26)30-13-20(9-18-5-7-22(28-3)24(11-18)29-4)21(14-31-17(2)27)10-19-6-8-23-25(12-19)33-15-32-23/h5-8,11-12,20-21H,9-10,13-15H2,1-4H3/t20-,21-/m0/s1 |
| Smiles | CC(=O)OC[C@H](CC1=CC2=C(C=C1)OCO2)[C@@H](CC3=CC(=C(C=C3)OC)OC)COC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bursera Fagaroides (Plant) Rel Props:Source_db:cmaup_ingredients