4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enyl]-2,3-dimethoxyphenol
PubChem CID: 72701897
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| Compound Synonyms | CHEMBL2431348 |
|---|---|
| Topological Polar Surface Area | 57.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 399.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enyl]-2,3-dimethoxyphenol |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C18H18O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VBWXGJWGYXIXET-ONEGZZNKSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -3.8 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.499 |
| Compound Name | 4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enyl]-2,3-dimethoxyphenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 314.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 314.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.295676356521739 |
| Inchi | InChI=1S/C18H18O5/c1-20-17-13(7-8-14(19)18(17)21-2)5-3-4-12-6-9-15-16(10-12)23-11-22-15/h3-4,6-10,19H,5,11H2,1-2H3/b4-3+ |
| Smiles | COC1=C(C=CC(=C1OC)O)C/C=C/C2=CC3=C(C=C2)OCO3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rosa Rugosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all