[(2R,3R)-3-(acetyloxymethyl)-2-(1,3-benzodioxol-5-ylmethyl)-4-(3,4,5-trimethoxyphenyl)butyl] acetate
PubChem CID: 21600064
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| Compound Synonyms | CHEMBL3582088 |
|---|---|
| Topological Polar Surface Area | 98.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 657.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(2R,3R)-3-(acetyloxymethyl)-2-(1,3-benzodioxol-5-ylmethyl)-4-(3,4,5-trimethoxyphenyl)butyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C26H32O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PGLVKIQODAEYPR-SFTDATJTSA-N |
| Fcsp3 | 0.4615384615384615 |
| Logs | -4.998 |
| Rotatable Bond Count | 14.0 |
| Logd | 3.295 |
| Compound Name | [(2R,3R)-3-(acetyloxymethyl)-2-(1,3-benzodioxol-5-ylmethyl)-4-(3,4,5-trimethoxyphenyl)butyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 488.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.205 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 488.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.819418885714287 |
| Inchi | InChI=1S/C26H32O9/c1-16(27)32-13-20(8-18-6-7-22-23(10-18)35-15-34-22)21(14-33-17(2)28)9-19-11-24(29-3)26(31-5)25(12-19)30-4/h6-7,10-12,20-21H,8-9,13-15H2,1-5H3/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)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;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Bursera Microphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all