[(2R,3R)-3-(1,3-benzodioxol-5-ylmethyl)-2-[(3,4-dimethoxyphenyl)methyl]-4-hydroxybutyl] acetate
PubChem CID: 162981984
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 83.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 528.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2R,3R)-3-(1,3-benzodioxol-5-ylmethyl)-2-[(3,4-dimethoxyphenyl)methyl]-4-hydroxybutyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C23H28O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QEOWRXLNUTZUNG-OALUTQOASA-N |
| Fcsp3 | 0.4347826086956521 |
| Logs | -4.612 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.14 |
| Compound Name | [(2R,3R)-3-(1,3-benzodioxol-5-ylmethyl)-2-[(3,4-dimethoxyphenyl)methyl]-4-hydroxybutyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 416.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 416.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.266414000000001 |
| Inchi | InChI=1S/C23H28O7/c1-15(25)28-13-19(9-17-4-6-20(26-2)22(10-17)27-3)18(12-24)8-16-5-7-21-23(11-16)30-14-29-21/h4-7,10-11,18-19,24H,8-9,12-14H2,1-3H3/t18-,19-/m0/s1 |
| Smiles | CC(=O)OC[C@H](CC1=CC(=C(C=C1)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