9-[(E)-3-methyl-4-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]but-2-enoxy]furo[3,2-g]chromen-7-one
PubChem CID: 86765291
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| Compound Synonyms | CHEMBL3286786 |
|---|---|
| Topological Polar Surface Area | 75.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 653.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 9-[(E)-3-methyl-4-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]but-2-enoxy]furo[3,2-g]chromen-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C21H20O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BMQUJGNCCQWYLS-FHAOKNKQSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -5.216 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.317 |
| Compound Name | 9-[(E)-3-methyl-4-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]but-2-enoxy]furo[3,2-g]chromen-7-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 368.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 368.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.7756832962962976 |
| Inchi | InChI=1S/C21H20O6/c1-12(9-16-10-13(2)21(23)26-16)5-7-25-20-18-15(6-8-24-18)11-14-3-4-17(22)27-19(14)20/h3-6,8,11,13,16H,7,9-10H2,1-2H3/b12-5+/t13-,16-/m0/s1 |
| Smiles | C[C@H]1C[C@@H](OC1=O)C/C(=C/COC2=C3C(=CC4=C2OC=C4)C=CC(=O)O3)/C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clausena Lansium (Plant) Rel Props:Source_db:cmaup_ingredients