dimethyl (Z)-2-(5,6,7-trihydroxy-3-methoxycarbonyl-1-oxo-3,4-dihydroisochromen-4-yl)but-2-enedioate
PubChem CID: 5322108
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| Topological Polar Surface Area | 166.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 685.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | dimethyl (Z)-2-(5,6,7-trihydroxy-3-methoxycarbonyl-1-oxo-3,4-dihydroisochromen-4-yl)but-2-enedioate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Is Pains | True |
| Molecular Formula | C17H16O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OEUIKZZDJWSHAW-ALCCZGGFSA-N |
| Fcsp3 | 0.2941176470588235 |
| Rotatable Bond Count | 7.0 |
| Compound Name | dimethyl (Z)-2-(5,6,7-trihydroxy-3-methoxycarbonyl-1-oxo-3,4-dihydroisochromen-4-yl)but-2-enedioate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 396.069 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 396.069 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 396.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.277156228571429 |
| Inchi | InChI=1S/C17H16O11/c1-25-9(19)5-7(15(22)26-2)11-10-6(4-8(18)12(20)13(10)21)16(23)28-14(11)17(24)27-3/h4-5,11,14,18,20-21H,1-3H3/b7-5- |
| Smiles | COC(=O)/C=C(/C1C(OC(=O)C2=CC(=C(C(=C12)O)O)O)C(=O)OC)\C(=O)OC |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phyllanthus Urinaria (Plant) Rel Props:Source_db:cmaup_ingredients