Chalepin
PubChem CID: 119066
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| Compound Synonyms | Chalepin, Heliettin, CCRIS 5726, 13164-04-0, 2-(2-hydroxypropan-2-yl)-6-(2-methylbut-3-en-2-yl)-2,3-dihydrofuro[3,2-g]chromen-7-one, 7H-Furo(3,2-g)(1)benzopyran-7-one, 6-(1,1-dimethyl-2-propenyl)-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-, 7H-Furo[3,2-g][1]benzopyran-7-one, 6-(1,1-dimethyl-2-propenyl)-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-, 6-(1,1-dimethylallyl)-2-(1-hydroxy-1-methyl-ethyl)-2,3-dihydrofuro[3,2-g]chromen-7-one, 2-(2-Hydroxypropan-2-yl)-6-(2-methylbut-3-en-2-yl)-2,3-dihydro-7H-furo[3,2-g]chromen-7-one, 7H-Furo[3,2-g][1]benzopyran-7-one, 6-(1,1-dimethyl-2-propen-1-yl)-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-, 7H-Furo[3,2-g][1]benzopyran-7-one, 6-(1,1-dimethylallyl)-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-, 2-(2-hydroxypropan-2-yl)-6-(2-methylbut-3-en-2-yl)-2,3-dihydrofuro(3,2-g)chromen-7-one, 6-(1,1-dimethylallyl)-2-(1-hydroxy-1-methyl-ethyl)-2,3-dihydrofuro(3,2-g)chromen-7-one, 118389-19-8, 2-(2-Hydroxypropan-2-yl)-6-(2-methylbut-3-en-2-yl)-2,3-dihydro-7H-furo(3,2-g)chromen-7-one, 7H-Furo(3,2-g)(1)benzopyran-7-one, 6-(1,1-dimethyl-2-propen-1-yl)-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-, 7H-Furo(3,2-g)(1)benzopyran-7-one, 6-(1,1-dimethylallyl)-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-, CHEBI:5640, SCHEMBL4325670, DTXSID50927298, HMS3604K15, C09267, Q27106840, 2-(2-Hydroxypropan-2-yl)-6-(2-methylbut-3-en-2-yl)-2,3-dihydro-7H-furo[3,2-g][1]benzopyran-7-one |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 546.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(2-hydroxypropan-2-yl)-6-(2-methylbut-3-en-2-yl)-2,3-dihydrofuro[3,2-g]chromen-7-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Is Pains | False |
| Molecular Formula | C19H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JCDLLLXYAICSQV-UHFFFAOYSA-N |
| Fcsp3 | 0.4210526315789473 |
| Rotatable Bond Count | 3.0 |
| Compound Name | Chalepin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 314.152 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 314.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 314.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.626501330434783 |
| Inchi | InChI=1S/C19H22O4/c1-6-18(2,3)13-8-11-7-12-9-16(19(4,5)21)22-14(12)10-15(11)23-17(13)20/h6-8,10,16,21H,1,9H2,2-5H3 |
| Smiles | CC(C)(C=C)C1=CC2=CC3=C(C=C2OC1=O)OC(C3)C(C)(C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ruta Chalepensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ruta Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients