[7-Hydroxy-3-(hydroxymethyl)-6-methoxy-3,4-dihydronaphthalen-2-yl]-(4-hydroxy-3-methoxyphenyl)methanone
PubChem CID: 11523271
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| Topological Polar Surface Area | 96.2 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 532.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [7-hydroxy-3-(hydroxymethyl)-6-methoxy-3,4-dihydronaphthalen-2-yl]-(4-hydroxy-3-methoxyphenyl)methanone |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C20H20O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XMRBXVIFYUPSPF-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Logs | -4.09 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.608 |
| Compound Name | [7-Hydroxy-3-(hydroxymethyl)-6-methoxy-3,4-dihydronaphthalen-2-yl]-(4-hydroxy-3-methoxyphenyl)methanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 356.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 356.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5793572615384623 |
| Inchi | InChI=1S/C20H20O6/c1-25-18-8-11(3-4-16(18)22)20(24)15-6-13-7-17(23)19(26-2)9-12(13)5-14(15)10-21/h3-4,6-9,14,21-23H,5,10H2,1-2H3 |
| Smiles | COC1=C(C=C2C=C(C(CC2=C1)CO)C(=O)C3=CC(=C(C=C3)O)OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Syringa Pinnafolia (Plant) Rel Props:Source_db:cmaup_ingredients