(+)-(8R,8'R)-3',4,4'-trihydroxy-3-methoxylignan
PubChem CID: 9818374
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| Compound Synonyms | (+)-(8R,8'R)-3',4,4'-trihydroxy-3-methoxylignan, CHEBI:68171, Q27136663, 4-[(2R,3R)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol |
|---|---|
| Topological Polar Surface Area | 69.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 348.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 4-[(2R,3R)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C19H24O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QKHJBWUGXMKHAK-CHWSQXEVSA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -3.592 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.05 |
| Compound Name | (+)-(8R,8'R)-3',4,4'-trihydroxy-3-methoxylignan |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 316.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 316.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.7086483565217385 |
| Inchi | InChI=1S/C19H24O4/c1-12(8-14-4-6-16(20)18(22)10-14)13(2)9-15-5-7-17(21)19(11-15)23-3/h4-7,10-13,20-22H,8-9H2,1-3H3/t12-,13-/m1/s1 |
| Smiles | C[C@H](CC1=CC(=C(C=C1)O)O)[C@H](C)CC2=CC(=C(C=C2)O)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Machilus Robusta (Plant) Rel Props:Source_db:cmaup_ingredients