7H-Furo(3,2-G)(1)benzopyran-7-one, 2-(1-(acetyloxy)-1-methylethyl)-6-(1,1-dimethyl-2-propen-1-YL)-2,3-dihydro-, (2R)-
PubChem CID: 28125521
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | (-)-rutamarin, 9Q5CT45WKY, RUTAMARIN, (-)-, CHEMBL4079057, Q27272884, 7H-FURO(3,2-G)(1)BENZOPYRAN-7-ONE, 2-(1-(ACETYLOXY)-1-METHYLETHYL)-6-(1,1-DIMETHYL-2-PROPEN-1-YL)-2,3-DIHYDRO-, (2R)- |
|---|---|
| Topological Polar Surface Area | 61.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 645.0 |
| 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 acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C21H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AWMHMGFGCLBSAY-GOSISDBHSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -5.305 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.411 |
| Compound Name | 7H-Furo(3,2-G)(1)benzopyran-7-one, 2-(1-(acetyloxy)-1-methylethyl)-6-(1,1-dimethyl-2-propen-1-YL)-2,3-dihydro-, (2R)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 356.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 356.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.077106984615385 |
| Inchi | InChI=1S/C21H24O5/c1-7-20(3,4)15-9-13-8-14-10-18(21(5,6)26-12(2)22)24-16(14)11-17(13)25-19(15)23/h7-9,11,18H,1,10H2,2-6H3/t18-/m1/s1 |
| Smiles | CC(=O)OC(C)(C)[C@H]1CC2=C(O1)C=C3C(=C2)C=C(C(=O)O3)C(C)(C)C=C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ruta Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients