(+)-(8R,8'R)-4-hydroxy-5-methoxy-1',2',3',4',5',6'-hexanor-2,7'-cyclolignan-7'-one
PubChem CID: 53359575
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| Compound Synonyms | CHEBI:68156, (+)-(8R,8'R)-4-hydroxy-5-methoxy-1',2',3',4',5',6'-hexanor-2,7'-cyclolignan-7'-one, CHEMBL1812650, Q27136646, (2R,3R)-7-hydroxy-6-methoxy-2,3-dimethyl-3,4-dihydronaphthalen-1(2H)-one |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 276.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3R)-7-hydroxy-6-methoxy-2,3-dimethyl-3,4-dihydro-2H-naphthalen-1-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Is Pains | False |
| Molecular Formula | C13H16O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QRXKBYPNTKDXIG-HTQZYQBOSA-N |
| Fcsp3 | 0.4615384615384615 |
| Rotatable Bond Count | 1.0 |
| Compound Name | (+)-(8R,8'R)-4-hydroxy-5-methoxy-1',2',3',4',5',6'-hexanor-2,7'-cyclolignan-7'-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 220.11 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 220.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 220.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0866616 |
| Inchi | InChI=1S/C13H16O3/c1-7-4-9-5-12(16-3)11(14)6-10(9)13(15)8(7)2/h5-8,14H,4H2,1-3H3/t7-,8-/m1/s1 |
| Smiles | C[C@@H]1CC2=CC(=C(C=C2C(=O)[C@@H]1C)O)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Machilus Robusta (Plant) Rel Props:Source_db:cmaup_ingredients