Methyl 7a-(3-methylbut-2-en-1-yl)-2,7-dioxo-7,7a-dihydronaphtho[2,3-b]oxirane-1a-carboxylate
PubChem CID: 5315691
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | SCHEMBL3717113, methyl 7a-(3-methylbut-2-en-1-yl)-2,7-dioxo-7,7a-dihydronaphtho[2,3-b]oxirane-1a-carboxylate |
|---|---|
| Topological Polar Surface Area | 73.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 574.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 7a-(3-methylbut-2-enyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Is Pains | True |
| Molecular Formula | C17H16O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KFXPBEAXNBSFIQ-UHFFFAOYSA-N |
| Fcsp3 | 0.3529411764705882 |
| Rotatable Bond Count | 4.0 |
| Compound Name | Methyl 7a-(3-methylbut-2-en-1-yl)-2,7-dioxo-7,7a-dihydronaphtho[2,3-b]oxirane-1a-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 300.1 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 300.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 300.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3407401818181817 |
| Inchi | InChI=1S/C17H16O5/c1-10(2)8-9-16-13(18)11-6-4-5-7-12(11)14(19)17(16,22-16)15(20)21-3/h4-8H,9H2,1-3H3 |
| Smiles | CC(=CCC12C(=O)C3=CC=CC=C3C(=O)C1(O2)C(=O)OC)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rubia Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients