(3S,4S,5R)-5-(3,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-4-(hydroxymethyl)oxolan-2-one
PubChem CID: 137654066
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| Compound Synonyms | CHEMBL4095420 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 571.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3S,4S,5R)-5-(3,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-4-(hydroxymethyl)oxolan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C22H26O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MOYIXRWJPPHVPB-LVWPNOBMSA-N |
| Fcsp3 | 0.4090909090909091 |
| Logs | -3.995 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.196 |
| Compound Name | (3S,4S,5R)-5-(3,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-4-(hydroxymethyl)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 | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.834040400000001 |
| Inchi | InChI=1S/C22H26O8/c1-26-16-7-5-13(9-18(16)28-3)11-22(25)15(12-23)20(30-21(22)24)14-6-8-17(27-2)19(10-14)29-4/h5-10,15,20,23,25H,11-12H2,1-4H3/t15-,20-,22-/m0/s1 |
| Smiles | COC1=C(C=C(C=C1)C[C@@]2([C@H]([C@@H](OC2=O)C3=CC(=C(C=C3)OC)OC)CO)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cephalotaxus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients