3-[2-(1,3-Benzodioxol-5-yl)ethyl]-5-methoxyphenol
PubChem CID: 637412
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| Compound Synonyms | 3-[2-(1,3-benzodioxol-5-yl)ethyl]-5-methoxyphenol, 303088-44-0, CHEMBL1796012, Densiflorol A, 5-(2'-(3''-hydroxy-5''-methoxyphenyl)-ethyl)-1,3-benzodioxole, 5-[2'-(3''-Hydroxy-5''-methoxyphenyl)-ethyl]-1,3-benzodioxole, phenol, 3-[2-(1,3-benzodioxol-5-yl)ethyl]-5-methoxy-, DTXSID00348434, BDBM50346821, 3-(2-Benzo[1,3]dioxol-5-yl-ethyl)-5-methoxy-phenol, InChI=1/C16H16O4/c1-18-14-7-12(6-13(17)9-14)3-2-11-4-5-15-16(8-11)20-10-19-15/h4-9,17H,2-3,10H2,1H |
|---|---|
| Topological Polar Surface Area | 47.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 309.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P62158 |
| Iupac Name | 3-[2-(1,3-benzodioxol-5-yl)ethyl]-5-methoxyphenol |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C16H16O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WXLWYVQONUUBMT-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Logs | -4.378 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.505 |
| Compound Name | 3-[2-(1,3-Benzodioxol-5-yl)ethyl]-5-methoxyphenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 272.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 272.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 272.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.05186 |
| Inchi | InChI=1S/C16H16O4/c1-18-14-7-12(6-13(17)9-14)3-2-11-4-5-15-16(8-11)20-10-19-15/h4-9,17H,2-3,10H2,1H3 |
| Smiles | COC1=CC(=CC(=C1)O)CCC2=CC3=C(C=C2)OCO3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dendrobium Densiflorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all