2-(1,3-dioxoisoindol-2-yl)ethyl 2-[(2R)-6-(2-methylbut-3-en-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl carbonate
PubChem CID: 137649746
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| Compound Synonyms | CHEMBL4076890 |
|---|---|
| Topological Polar Surface Area | 108.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 2-(1,3-dioxoisoindol-2-yl)ethyl 2-[(2R)-6-(2-methylbut-3-en-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl carbonate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 5.5 |
| Is Pains | False |
| Molecular Formula | C30H29NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WJLKKNANEAILGL-XMMPIXPASA-N |
| Fcsp3 | 0.3333333333333333 |
| Rotatable Bond Count | 9.0 |
| Compound Name | 2-(1,3-dioxoisoindol-2-yl)ethyl 2-[(2R)-6-(2-methylbut-3-en-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl carbonate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 531.189 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 531.189 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 531.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.598367943589745 |
| Inchi | InChI=1S/C30H29NO8/c1-6-29(2,3)21-14-17-13-18-15-24(37-22(18)16-23(17)38-27(21)34)30(4,5)39-28(35)36-12-11-31-25(32)19-9-7-8-10-20(19)26(31)33/h6-10,13-14,16,24H,1,11-12,15H2,2-5H3/t24-/m1/s1 |
| Smiles | CC(C)(C=C)C1=CC2=CC3=C(C=C2OC1=O)O[C@H](C3)C(C)(C)OC(=O)OCCN4C(=O)C5=CC=CC=C5C4=O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ruta Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients