9-[(Z)-3-methyl-4-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]but-2-enoxy]furo[3,2-g]chromen-7-one
PubChem CID: 90680645
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| Compound Synonyms | CHEMBL3286787 |
|---|---|
| Topological Polar Surface Area | 75.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 705.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 9-[(Z)-3-methyl-4-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]but-2-enoxy]furo[3,2-g]chromen-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C21H18O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XVVBVBKVMMNZHB-QUVLDCBQSA-N |
| Fcsp3 | 0.238095238095238 |
| Logs | -4.537 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.192 |
| Compound Name | 9-[(Z)-3-methyl-4-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]but-2-enoxy]furo[3,2-g]chromen-7-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 366.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 366.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.643484096296297 |
| Inchi | InChI=1S/C21H18O6/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/h3-6,8,10-11,16H,7,9H2,1-2H3/b12-5-/t16-/m0/s1 |
| Smiles | CC1=C[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