(-)-5'-Desmethylyatein
PubChem CID: 14703253
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| Compound Synonyms | (-)-5'-demethylyatein, (-)-5'-desmethylyatein, 3-demethylyatein, (-)-3-desmethylyatein, CHEBI:90894, (3R,4R)-4-(2H-1,3-Benzodioxol-5-ylmethyl)-3-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]oxolan-2-one, (3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]oxolan-2-one, (R,4R)-4-[(2H-1,3-benzodioxol-5-yl)methyl]-3-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]oxolan-2-one, (3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-((3-hydroxy-4,5-dimethoxyphenyl)methyl)oxolan-2-one, (3R,4R)-4-(2H-1,3-Benzodioxol-5-ylmethyl)-3-((3-hydroxy-4,5-dimethoxyphenyl)methyl)oxolan-2-one, (R,4R)-4-((2H-1,3-benzodioxol-5-yl)methyl)-3-((3-hydroxy-4,5-dimethoxyphenyl)methyl)oxolan-2-one, C21184, Q27162873 |
|---|---|
| Topological Polar Surface Area | 83.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 541.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]oxolan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C21H22O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PFCOJAPJHVVASV-LSDHHAIUSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -4.645 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.287 |
| Compound Name | (-)-5'-Desmethylyatein |
| 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 | -4.317722857142858 |
| Inchi | InChI=1S/C21H22O7/c1-24-19-9-13(7-16(22)20(19)25-2)6-15-14(10-26-21(15)23)5-12-3-4-17-18(8-12)28-11-27-17/h3-4,7-9,14-15,22H,5-6,10-11H2,1-2H3/t14-,15+/m0/s1 |
| Smiles | COC1=CC(=CC(=C1OC)O)C[C@@H]2[C@H](COC2=O)CC3=CC4=C(C=C3)OCO4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sinopodophyllum Hexandrum (Plant) Rel Props:Source_db:cmaup_ingredients