7-(1,3-Benzodioxol-5-yl)-2,3-dimethoxy-8-methyl-6-prop-2-enyltricyclo[4.2.0.02,8]oct-3-en-5-one
PubChem CID: 74344354
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | isofutoquinol A, 62499-70-1, CID 182341, AKOS040761886, 7-(2H-1,3-benzodioxol-5-yl)-2,3-dimethoxy-8-methyl-6-(prop-2-en-1-yl)tricyclo[4.2.0.0(2),?]oct-3-en-5-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 | 701.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-(1,3-benzodioxol-5-yl)-2,3-dimethoxy-8-methyl-6-prop-2-enyltricyclo[4.2.0.02,8]oct-3-en-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C21H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LYOBQEYDVDTMSQ-UHFFFAOYSA-N |
| Fcsp3 | 0.4761904761904761 |
| Logs | -4.613 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.266 |
| Compound Name | 7-(1,3-Benzodioxol-5-yl)-2,3-dimethoxy-8-methyl-6-prop-2-enyltricyclo[4.2.0.02,8]oct-3-en-5-one |
| 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 | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4278616307692316 |
| Inchi | InChI=1S/C21H22O5/c1-5-8-20-15(22)10-16(23-3)21(24-4)18(20)19(21,2)17(20)12-6-7-13-14(9-12)26-11-25-13/h5-7,9-10,17-18H,1,8,11H2,2-4H3 |
| Smiles | CC12C(C3(C1C2(C(=CC3=O)OC)OC)CC=C)C4=CC5=C(C=C4)OCO5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Piper Kadsura (Plant) Rel Props:Source_db:cmaup_ingredients