[(2R,3R,4S)-4-[bis(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-hydroxyoxolan-3-yl]methyl acetate
PubChem CID: 100953204
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| Topological Polar Surface Area | 111.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 667.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(2R,3R,4S)-4-[bis(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-hydroxyoxolan-3-yl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C24H26O10 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BEFHUUYVJNIVJO-JRLRZGBRSA-N |
| Fcsp3 | 0.4583333333333333 |
| Logs | -4.474 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.927 |
| Compound Name | [(2R,3R,4S)-4-[bis(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-hydroxyoxolan-3-yl]methyl acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 474.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.153 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 474.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.2221408705882375 |
| Inchi | InChI=1S/C24H26O10/c1-12(25)29-9-16-15(8-30-24(16)26)21(13-4-17(27-2)22-19(6-13)31-10-33-22)14-5-18(28-3)23-20(7-14)32-11-34-23/h4-7,15-16,21,24,26H,8-11H2,1-3H3/t15-,16+,24-/m1/s1 |
| Smiles | CC(=O)OC[C@H]1[C@@H](CO[C@H]1O)C(C2=CC3=C(C(=C2)OC)OCO3)C4=CC5=C(C(=C4)OC)OCO5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Gaudichaudii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gentiana Makinoi (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Metanarthecium Luteoviride (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Pandanus Tectorius (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Sarcococca Saligna (Plant) Rel Props:Source_db:cmaup_ingredients