(5R,6R,7R)-5-(4-hydroxyphenyl)-6,7-dimethyl-5,6,7,8-tetrahydronaphthalene-2,3-diol
PubChem CID: 5317329
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| Compound Synonyms | (5R,6R,7R)-5-(4-hydroxyphenyl)-6,7-dimethyl-5,6,7,8-tetrahydronaphthalene-2,3-diol, (1R,2R,3R)-1-(4-hydroxyphenyl)-2,3-dimethyl-tetralin-6,7-diol, 3'-Demethoxy-6-O-demethylisoguaiacin, CHEMBL464458, 71113-16-1 |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 350.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (5R,6R,7R)-5-(4-hydroxyphenyl)-6,7-dimethyl-5,6,7,8-tetrahydronaphthalene-2,3-diol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Is Pains | True |
| Molecular Formula | C18H20O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KVQNZHBGJXIMPI-PJYBLOJUSA-N |
| Fcsp3 | 0.3333333333333333 |
| Rotatable Bond Count | 1.0 |
| Compound Name | (5R,6R,7R)-5-(4-hydroxyphenyl)-6,7-dimethyl-5,6,7,8-tetrahydronaphthalene-2,3-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 284.141 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 284.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 284.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.599558142857143 |
| Inchi | InChI=1S/C18H20O3/c1-10-7-13-8-16(20)17(21)9-15(13)18(11(10)2)12-3-5-14(19)6-4-12/h3-6,8-11,18-21H,7H2,1-2H3/t10-,11-,18-/m1/s1 |
| Smiles | C[C@@H]1CC2=CC(=C(C=C2[C@H]([C@@H]1C)C3=CC=C(C=C3)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Larrea Tridentata (Plant) Rel Props:Source_db:cmaup_ingredients