2-[(2R)-6-(2-methylbut-3-en-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl 2-pyridin-2-ylethyl carbonate
PubChem CID: 137640979
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| Compound Synonyms | CHEMBL4073162 |
|---|---|
| Topological Polar Surface Area | 84.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 818.0 |
| 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-pyridin-2-ylethyl carbonate |
| Prediction Hob | 1.0 |
| Xlogp | 5.8 |
| Molecular Formula | C27H29NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NTAHQZLXUSYBSC-HSZRJFAPSA-N |
| Fcsp3 | 0.3703703703703703 |
| Logs | -5.587 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.726 |
| 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-pyridin-2-ylethyl carbonate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 463.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 463.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 463.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.378721294117648 |
| Inchi | InChI=1S/C27H29NO6/c1-6-26(2,3)20-14-17-13-18-15-23(32-21(18)16-22(17)33-24(20)29)27(4,5)34-25(30)31-12-10-19-9-7-8-11-28-19/h6-9,11,13-14,16,23H,1,10,12,15H2,2-5H3/t23-/m1/s1 |
| Smiles | CC(C)(C=C)C1=CC2=CC3=C(C=C2OC1=O)O[C@H](C3)C(C)(C)OC(=O)OCCC4=CC=CC=N4 |
| 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