2-[(2R)-6-(2-methylbut-3-en-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl benzoate
PubChem CID: 137633637
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| Compound Synonyms | CHEMBL4068184 |
|---|---|
| Topological Polar Surface Area | 61.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 758.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 2-[(2R)-6-(2-methylbut-3-en-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 6.1 |
| Molecular Formula | C26H26O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VEOSVUCNKQEQMB-JOCHJYFZSA-N |
| Fcsp3 | 0.3076923076923077 |
| Logs | -4.996 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.998 |
| Compound Name | 2-[(2R)-6-(2-methylbut-3-en-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl benzoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 418.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 418.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.539067283870969 |
| Inchi | InChI=1S/C26H26O5/c1-6-25(2,3)19-13-17-12-18-14-22(29-20(18)15-21(17)30-24(19)28)26(4,5)31-23(27)16-10-8-7-9-11-16/h6-13,15,22H,1,14H2,2-5H3/t22-/m1/s1 |
| Smiles | CC(C)(C=C)C1=CC2=CC3=C(C=C2OC1=O)O[C@H](C3)C(C)(C)OC(=O)C4=CC=CC=C4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ruta Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients