butyl (1S,3R,5R,7R,8S)-3,8-dihydroxy-7-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-2,6-dioxabicyclo[3.2.1]octane-3-carboxylate
PubChem CID: 57333156
Connections displayed (default: 10).
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| Topological Polar Surface Area | 112.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 599.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | butyl (1S,3R,5R,7R,8S)-3,8-dihydroxy-7-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-2,6-dioxabicyclo[3.2.1]octane-3-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C21H26O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UPQCMLGSXKAYME-BOIXPFOFSA-N |
| Fcsp3 | 0.5238095238095238 |
| Logs | -4.414 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.668 |
| Compound Name | butyl (1S,3R,5R,7R,8S)-3,8-dihydroxy-7-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-2,6-dioxabicyclo[3.2.1]octane-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 406.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 406.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.0058756482758624 |
| Inchi | InChI=1S/C21H26O8/c1-2-3-11-26-20(24)21(25)12-15-18(23)19(29-21)16(28-15)13-27-17(22)10-9-14-7-5-4-6-8-14/h4-10,15-16,18-19,23,25H,2-3,11-13H2,1H3/b10-9+/t15-,16-,18+,19-,21-/m1/s1 |
| Smiles | CCCCOC(=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