4,4,8-Trimethyl-2,3,8,9-tetrahydronaphtho[2,1-f][1]benzofuran-1,7,11-trione
PubChem CID: 117838257
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| Compound Synonyms | SCHEMBL16421131 |
|---|---|
| Topological Polar Surface Area | 60.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 642.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,4,8-trimethyl-2,3,8,9-tetrahydronaphtho[2,1-f][1]benzofuran-1,7,11-trione |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Is Pains | True |
| Molecular Formula | C19H18O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OIJNIWSUNHXPLO-UHFFFAOYSA-N |
| Fcsp3 | 0.4210526315789473 |
| Rotatable Bond Count | 0.0 |
| Compound Name | 4,4,8-Trimethyl-2,3,8,9-tetrahydronaphtho[2,1-f][1]benzofuran-1,7,11-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 310.121 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 310.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 310.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8346072782608696 |
| Inchi | InChI=1S/C19H18O4/c1-9-8-23-18-13(9)16(21)10-4-5-11-15(14(10)17(18)22)12(20)6-7-19(11,2)3/h4-5,9H,6-8H2,1-3H3 |
| Smiles | CC1COC2=C1C(=O)C3=C(C2=O)C4=C(C=C3)C(CCC4=O)(C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients