(2S,4S,6S)-2-(4-hydroxy-3-methoxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol
PubChem CID: 71680770
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| Compound Synonyms | CHEMBL2398581 |
|---|---|
| Topological Polar Surface Area | 88.4 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 446.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S,4S,6S)-2-(4-hydroxy-3-methoxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C21H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JVJOETZYMWSWLO-BXWFABGCSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -3.802 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.044 |
| Compound Name | (2S,4S,6S)-2-(4-hydroxy-3-methoxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 374.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 374.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.041073488888889 |
| Inchi | InChI=1S/C21H26O6/c1-25-20-9-13(4-7-17(20)23)3-6-16-11-15(22)12-19(27-16)14-5-8-18(24)21(10-14)26-2/h4-5,7-10,15-16,19,22-24H,3,6,11-12H2,1-2H3/t15-,16-,19-/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)CC[C@H]2C[C@@H](C[C@H](O2)C3=CC(=C(C=C3)O)OC)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dioscorea Nipponica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all