Murrayacoumarin B
PubChem CID: 10383752
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| Compound Synonyms | Murrayacoumarin B, 8-Hydroxy-7-[[3-methyl-3-[(4-methylidene-5-oxooxolan-2-yl)methyl]oxiran-2-yl]methoxy]chromen-2-one |
|---|---|
| Topological Polar Surface Area | 94.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 656.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-hydroxy-7-[[3-methyl-3-[(4-methylidene-5-oxooxolan-2-yl)methyl]oxiran-2-yl]methoxy]chromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C19H18O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RYBFLVMGRQCAQI-UHFFFAOYSA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -3.637 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.373 |
| Compound Name | Murrayacoumarin B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 358.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 358.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4762605846153853 |
| Inchi | InChI=1S/C19H18O7/c1-10-7-12(24-18(10)22)8-19(2)14(26-19)9-23-13-5-3-11-4-6-15(20)25-17(11)16(13)21/h3-6,12,14,21H,1,7-9H2,2H3 |
| Smiles | CC1(C(O1)COC2=C(C3=C(C=C2)C=CC(=O)O3)O)CC4CC(=C)C(=O)O4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Murraya Siamensis (Plant) Rel Props:Source_db:cmaup_ingredients