(E)-4-[(1R,4S,6R)-2,2,6-trimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxabicyclo[2.2.1]heptan-1-yl]but-3-en-2-one
PubChem CID: 122187151
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| Compound Synonyms | CHEMBL3608834 |
|---|---|
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 619.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (E)-4-[(1R,4S,6R)-2,2,6-trimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxabicyclo[2.2.1]heptan-1-yl]but-3-en-2-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.6 |
| Molecular Formula | C19H30O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UWVPTDQDFQAEIW-OIDWXNETSA-N |
| Fcsp3 | 0.8421052631578947 |
| Logs | -2.563 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.119 |
| Compound Name | (E)-4-[(1R,4S,6R)-2,2,6-trimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxabicyclo[2.2.1]heptan-1-yl]but-3-en-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 386.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 386.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.5279342000000005 |
| Inchi | InChI=1S/C19H30O8/c1-10(21)5-6-19-17(2,3)7-11(26-19)8-18(19,4)27-16-15(24)14(23)13(22)12(9-20)25-16/h5-6,11-16,20,22-24H,7-9H2,1-4H3/b6-5+/t11-,12+,13+,14-,15+,16-,18+,19+/m0/s1 |
| Smiles | CC(=O)/C=C/[C@@]12[C@](C[C@@H](O1)CC2(C)C)(C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Miliusa Balansae (Plant) Rel Props:Source_db:cmaup_ingredients