[8-[2-[(Z)-2-methylbut-2-enoyl]oxypropan-2-yl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] (E)-2-methylbut-2-enoate
PubChem CID: 5319786
Connections displayed (default: 10).
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| Topological Polar Surface Area | 88.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 835.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [8-[2-[(Z)-2-methylbut-2-enoyl]oxypropan-2-yl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] (E)-2-methylbut-2-enoate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Is Pains | False |
| Molecular Formula | C24H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RVGGCRQPGKFZDS-GUZOQHLSSA-N |
| Fcsp3 | 0.375 |
| Rotatable Bond Count | 7.0 |
| Compound Name | [8-[2-[(Z)-2-methylbut-2-enoyl]oxypropan-2-yl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 426.168 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 426.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 426.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.930292677419356 |
| Inchi | InChI=1S/C24H26O7/c1-7-13(3)22(26)30-20-18-16(11-9-15-10-12-17(25)29-19(15)18)28-21(20)24(5,6)31-23(27)14(4)8-2/h7-12,20-21H,1-6H3/b13-7+,14-8- |
| Smiles | C/C=C(\C)/C(=O)OC1C(OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)/C(=C\C)/C |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Archangelica (Plant) Rel Props:Source_db:cmaup_ingredients