Nothoapiole
PubChem CID: 185518
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| Compound Synonyms | nothoapiole, Radiatinin, 22934-74-3, U5MRY34GEB, 4,5,7-trimethoxy-6-prop-2-enyl-1,3-benzodioxole, 1,3-Benzodioxole, 4,5,7-trimethoxy-6-(2-propenyl)-, UNII-U5MRY34GEB, CHEMBL5289209, DTXSID30945617, Q21099684, 1,3-BENZODIOXOLE, 4,5,7-TRIMETHOXY-6-(2-PROPEN-1-YL)-, 4,5,7-TRIMETHOXY-6-(2-PROPEN-1-YL)-1,3-BENZODIOXOLE, BENZENE, 1-ALLYL-2,3,6-TRIMETHOXY-4,5-(METHYLENEDIOXY)- |
|---|---|
| Topological Polar Surface Area | 46.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 283.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,5,7-trimethoxy-6-prop-2-enyl-1,3-benzodioxole |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C13H16O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IWGPXDGGZYMDJF-UHFFFAOYSA-N |
| Fcsp3 | 0.3846153846153846 |
| Logs | -2.607 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.419 |
| Compound Name | Nothoapiole |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 252.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 252.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0343158666666663 |
| Inchi | InChI=1S/C13H16O5/c1-5-6-8-9(14-2)11(16-4)13-12(10(8)15-3)17-7-18-13/h5H,1,6-7H2,2-4H3 |
| Smiles | COC1=C(C(=C(C2=C1OCO2)OC)OC)CC=C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients