Isofutoquinol B
PubChem CID: 6442683
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| Compound Synonyms | Isofutoquinol B, 62532-61-0, 2,5-Cyclohexadien-1-one, 4-(2-(1,3-benzodioxol-5-yl)-1-methylethenyl)-4,5-dimethoxy-2-(2-propenyl)-, (Z)-, DB-294995, 4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-methylvinyl ]-4,5-dimethoxy-2-(2-propenyl)-2,5-cyclohexadien-1-one |
|---|---|
| Topological Polar Surface Area | 54.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 659.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[(Z)-1-(1,3-benzodioxol-5-yl)prop-1-en-2-yl]-4,5-dimethoxy-2-prop-2-enylcyclohexa-2,5-dien-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C21H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AOZTYYBGNNXAOI-ZROIWOOFSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -4.664 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.29 |
| Compound Name | Isofutoquinol B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 354.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 354.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.243861630769231 |
| Inchi | InChI=1S/C21H22O5/c1-5-6-16-12-21(24-4,20(23-3)11-17(16)22)14(2)9-15-7-8-18-19(10-15)26-13-25-18/h5,7-12H,1,6,13H2,2-4H3/b14-9- |
| Smiles | C/C(=C/C1=CC2=C(C=C1)OCO2)/C3(C=C(C(=O)C=C3OC)CC=C)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Piper Kadsura (Plant) Rel Props:Source_db:cmaup_ingredients