(3S,4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-2-one
PubChem CID: 102516095
Connections displayed (default: 10).
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| Topological Polar Surface Area | 104.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 557.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3S,4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C22H26O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UTTIUPLMTKUZNM-NYHFZMIOSA-N |
| Fcsp3 | 0.4090909090909091 |
| Logs | -4.262 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.827 |
| Compound Name | (3S,4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 418.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 418.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9600404000000005 |
| Inchi | InChI=1S/C22H26O8/c1-26-16-6-5-13(8-17(16)27-2)7-15-12-30-21(24)22(15,25)11-14-9-18(28-3)20(23)19(10-14)29-4/h5-6,8-10,15,23,25H,7,11-12H2,1-4H3/t15-,22-/m0/s1 |
| Smiles | COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@]2(CC3=CC(=C(C(=C3)OC)O)OC)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Trachelospermum Asiaticum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Trachelospermum Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients