(1R,5S,6E,8R,10R)-6-[(4-hydroxy-3-methoxyphenyl)methylidene]-4,9,12-trioxatetracyclo[6.5.1.01,10.05,10]tetradecane-7,13-dione
PubChem CID: 10861259
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| Topological Polar Surface Area | 91.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 687.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,5S,6E,8R,10R)-6-[(4-hydroxy-3-methoxyphenyl)methylidene]-4,9,12-trioxatetracyclo[6.5.1.01,10.05,10]tetradecane-7,13-dione |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Is Pains | False |
| Molecular Formula | C19H18O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CQSNWXGNQFOKPO-IJPSDTQASA-N |
| Fcsp3 | 0.4736842105263157 |
| Rotatable Bond Count | 2.0 |
| Compound Name | (1R,5S,6E,8R,10R)-6-[(4-hydroxy-3-methoxyphenyl)methylidene]-4,9,12-trioxatetracyclo[6.5.1.01,10.05,10]tetradecane-7,13-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 358.105 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 358.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 358.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.5604144307692316 |
| Inchi | InChI=1S/C19H18O7/c1-23-13-7-10(2-3-12(13)20)6-11-15(21)14-8-18-4-5-24-16(11)19(18,26-14)9-25-17(18)22/h2-3,6-7,14,16,20H,4-5,8-9H2,1H3/b11-6-/t14-,16+,18+,19-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)/C=C/2\[C@H]3[C@]45COC(=O)[C@]4(CCO3)C[C@H](C2=O)O5)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polygala Fallax (Plant) Rel Props:Source_db:cmaup_ingredients