2-[(2R)-6-(2-methylbut-3-en-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl 2-(oxolan-2-ylmethylamino)acetate
PubChem CID: 137659147
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| Compound Synonyms | CHEMBL4101164 |
|---|---|
| Topological Polar Surface Area | 83.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 803.0 |
| 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 2-(oxolan-2-ylmethylamino)acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C26H33NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HANZUUDWDMVPSF-LMNIDFBRSA-N |
| Fcsp3 | 0.5384615384615384 |
| Logs | -4.954 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.372 |
| 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 2-(oxolan-2-ylmethylamino)acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 455.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 455.231 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 455.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.3736586242424265 |
| Inchi | InChI=1S/C26H33NO6/c1-6-25(2,3)19-11-16-10-17-12-22(31-20(17)13-21(16)32-24(19)29)26(4,5)33-23(28)15-27-14-18-8-7-9-30-18/h6,10-11,13,18,22,27H,1,7-9,12,14-15H2,2-5H3/t18?,22-/m1/s1 |
| Smiles | CC(C)(C=C)C1=CC2=CC3=C(C=C2OC1=O)O[C@H](C3)C(C)(C)OC(=O)CNCC4CCCO4 |
| 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