5-[4-hydroxy-6-(4-hydroxyphenethyl)tetrahydro-2H-pyran-2-yl]-3-methoxybenzene-1,2-diol
PubChem CID: 129864174
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| Compound Synonyms | 5-[4-hydroxy-6-(4-hydroxyphenethyl)tetrahydro-2H-pyran-2-yl]-3-methoxybenzene-1,2-diol |
|---|---|
| Topological Polar Surface Area | 99.4 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 425.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-[4-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]oxan-2-yl]-3-methoxybenzene-1,2-diol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Is Pains | True |
| Molecular Formula | C20H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PWDBBSBHBDCKBE-UHFFFAOYSA-N |
| Fcsp3 | 0.4 |
| Rotatable Bond Count | 5.0 |
| Compound Name | 5-[4-hydroxy-6-(4-hydroxyphenethyl)tetrahydro-2H-pyran-2-yl]-3-methoxybenzene-1,2-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 360.157 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 360.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 360.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8248556615384617 |
| Inchi | InChI=1S/C20H24O6/c1-25-19-9-13(8-17(23)20(19)24)18-11-15(22)10-16(26-18)7-4-12-2-5-14(21)6-3-12/h2-3,5-6,8-9,15-16,18,21-24H,4,7,10-11H2,1H3 |
| Smiles | COC1=CC(=CC(=C1O)O)C2CC(CC(O2)CCC3=CC=C(C=C3)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients