Cis-Avicennol
PubChem CID: 15118769
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| Compound Synonyms | cis-avicennol, 6-((Z)-3-hydroxy-3-methylbut-1-enyl)-5-methoxy-2,2-dimethylpyrano(2,3-h)chromen-8-one, 6-[(Z)-3-hydroxy-3-methylbut-1-enyl]-5-methoxy-2,2-dimethylpyrano[2,3-h]chromen-8-one, CHEMBL465775, 63947-64-8 |
|---|---|
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 616.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-[(Z)-3-hydroxy-3-methylbut-1-enyl]-5-methoxy-2,2-dimethylpyrano[2,3-h]chromen-8-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C20H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AXYRILDCSATJFU-NTMALXAHSA-N |
| Fcsp3 | 0.35 |
| Logs | -3.783 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.174 |
| Compound Name | Cis-Avicennol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 342.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 342.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.9806242000000003 |
| Inchi | InChI=1S/C20H22O5/c1-19(2,22)10-8-13-16(23-5)14-9-11-20(3,4)25-18(14)12-6-7-15(21)24-17(12)13/h6-11,22H,1-5H3/b10-8- |
| Smiles | CC1(C=CC2=C(O1)C3=C(C(=C2OC)/C=C\C(C)(C)O)OC(=O)C=C3)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zanthoxylum Chiloperone (Plant) Rel Props:Source_db:npass_chem_all