[(2R,3R)-3-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-2-[(3,4,5-trimethoxyphenyl)methyl]butyl] acetate
PubChem CID: 162865154
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| Topological Polar Surface Area | 92.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 558.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2R,3R)-3-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-2-[(3,4,5-trimethoxyphenyl)methyl]butyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C24H30O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LFUFKUFEHAHTRG-OALUTQOASA-N |
| Fcsp3 | 0.4583333333333333 |
| Logs | -4.54 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.126 |
| Compound Name | [(2R,3R)-3-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-2-[(3,4,5-trimethoxyphenyl)methyl]butyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 446.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 446.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.355475200000001 |
| Inchi | InChI=1S/C24H30O8/c1-15(26)30-13-19(8-17-10-22(27-2)24(29-4)23(11-17)28-3)18(12-25)7-16-5-6-20-21(9-16)32-14-31-20/h5-6,9-11,18-19,25H,7-8,12-14H2,1-4H3/t18-,19-/m0/s1 |
| Smiles | CC(=O)OC[C@H](CC1=CC(=C(C(=C1)OC)OC)OC)[C@@H](CC2=CC3=C(C=C2)OCO3)CO |
| 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