2,3-dimethoxy-4-[(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enyl]phenol
PubChem CID: 72701898
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| Compound Synonyms | CHEMBL2431349 |
|---|---|
| Topological Polar Surface Area | 66.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 442.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 2,3-dimethoxy-4-[(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enyl]phenol |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C19H20O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QIXCQNYHYZQJRY-SNAWJCMRSA-N |
| Fcsp3 | 0.2631578947368421 |
| Logs | -3.581 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.425 |
| Compound Name | 2,3-dimethoxy-4-[(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enyl]phenol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 344.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.3660506 |
| Inchi | InChI=1S/C19H20O6/c1-21-15-9-12(10-16-19(15)25-11-24-16)5-4-6-13-7-8-14(20)18(23-3)17(13)22-2/h4-5,7-10,20H,6,11H2,1-3H3/b5-4+ |
| Smiles | COC1=CC(=CC2=C1OCO2)/C=C/CC3=C(C(=C(C=C3)O)OC)OC |
| 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