(3S,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-(4-hydroxy-3-methoxybenzoyl)oxolan-2-one
PubChem CID: 163020061
Connections displayed (default: 10).
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| Topological Polar Surface Area | 91.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 551.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3S,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-(4-hydroxy-3-methoxybenzoyl)oxolan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C21H22O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RKQZQCFXPCRETA-LIRRHRJNSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.376 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.396 |
| Compound Name | (3S,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-(4-hydroxy-3-methoxybenzoyl)oxolan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 386.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 386.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.113122857142858 |
| Inchi | InChI=1S/C21H22O7/c1-25-16-7-4-12(9-18(16)27-3)8-14-11-28-21(24)19(14)20(23)13-5-6-15(22)17(10-13)26-2/h4-7,9-10,14,19,22H,8,11H2,1-3H3/t14-,19-/m0/s1 |
| Smiles | COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@H]2C(=O)C3=CC(=C(C=C3)O)OC)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycosmis Chlorosperma (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Myrica Gale (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rosa Canina (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Stachys Sylvatica (Plant) Rel Props:Source_db:cmaup_ingredients