(3R,4R)-4-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
PubChem CID: 10093337
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| Topological Polar Surface Area | 92.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 571.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,4R)-4-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C22H24O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LDENFUOBLMHVHK-LSDHHAIUSA-N |
| Fcsp3 | 0.4090909090909091 |
| Logs | -4.456 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.177 |
| Compound Name | (3R,4R)-4-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 416.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.147 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 416.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.397841200000002 |
| Inchi | InChI=1S/C22H24O8/c1-25-19-5-12(6-20(26-2)21(19)27-3)4-15-14(10-28-22(15)24)7-13-8-17-18(9-16(13)23)30-11-29-17/h5-6,8-9,14-15,23H,4,7,10-11H2,1-3H3/t14-,15+/m0/s1 |
| Smiles | COC1=CC(=CC(=C1OC)OC)C[C@@H]2[C@H](COC2=O)CC3=CC4=C(C=C3O)OCO4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anthriscus Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients