(3S,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
PubChem CID: 5318509
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| Compound Synonyms | CHEMBL4643579 |
|---|---|
| Topological Polar Surface Area | 74.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 483.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3S,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C21H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NQWVSMVXKMHKTF-HOTGVXAUSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -3.862 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.841 |
| Compound Name | (3S,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 372.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 372.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.277574288888889 |
| Inchi | InChI=1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16-/m0/s1 |
| Smiles | COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@H]2CC3=CC(=C(C=C3)O)OC)OC |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arctium Lappa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Daphne Feddei (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Forsythia Suspensa (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Forsythia Viridissima (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Prunus Serrulata (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Solanum Aculeatissimum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Trachelospermum Asiaticum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Trachelospermum Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients