(1S,5S,6E,8R,10R)-6-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4,9,12-trioxatetracyclo[6.5.1.01,10.05,10]tetradecane-7,13-dione
PubChem CID: 21629584
Connections displayed (default: 10).
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| Topological Polar Surface Area | 101.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 720.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,5S,6E,8R,10R)-6-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4,9,12-trioxatetracyclo[6.5.1.01,10.05,10]tetradecane-7,13-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C20H20O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TUVALGATKQAMFP-JPHUJFDNSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.273 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.32 |
| Compound Name | (1S,5S,6E,8R,10R)-6-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4,9,12-trioxatetracyclo[6.5.1.01,10.05,10]tetradecane-7,13-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 388.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.116 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 388.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.649477828571429 |
| Inchi | InChI=1S/C20H20O8/c1-24-12-6-10(7-13(25-2)16(12)22)5-11-15(21)14-8-19-3-4-26-17(11)20(19,28-14)9-27-18(19)23/h5-7,14,17,22H,3-4,8-9H2,1-2H3/b11-5-/t14-,17+,19-,20-/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)/C=C/2\[C@H]3[C@]45COC(=O)[C@@]4(CCO3)C[C@H](C2=O)O5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Setschwanensis (Plant) Rel Props:Source_db:cmaup_ingredients