methyl (1S,3R,5R,7R,8S)-3,8-dihydroxy-7-[[(Z)-3-phenylprop-2-enoyl]oxymethyl]-2,6-dioxabicyclo[3.2.1]octane-3-carboxylate
PubChem CID: 57333158
Connections displayed (default: 10).
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| Topological Polar Surface Area | 112.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 555.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1S,3R,5R,7R,8S)-3,8-dihydroxy-7-[[(Z)-3-phenylprop-2-enoyl]oxymethyl]-2,6-dioxabicyclo[3.2.1]octane-3-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C18H20O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RBBBFXCGIKRNMO-CLPLLTFMSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -3.065 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.358 |
| Compound Name | methyl (1S,3R,5R,7R,8S)-3,8-dihydroxy-7-[[(Z)-3-phenylprop-2-enoyl]oxymethyl]-2,6-dioxabicyclo[3.2.1]octane-3-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 364.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.116 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 364.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.1731392307692308 |
| Inchi | InChI=1S/C18H20O8/c1-23-17(21)18(22)9-12-15(20)16(26-18)13(25-12)10-24-14(19)8-7-11-5-3-2-4-6-11/h2-8,12-13,15-16,20,22H,9-10H2,1H3/b8-7-/t12-,13-,15+,16-,18-/m1/s1 |
| Smiles | COC(=O)[C@]1(C[C@@H]2[C@@H]([C@H](O1)[C@H](O2)COC(=O)/C=C\C3=CC=CC=C3)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Solidago Decurrens (Plant) Rel Props:Source_db:cmaup_ingredients