butyl (1R,3R,4S,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylate
PubChem CID: 162912395
Connections displayed (default: 10).
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| Topological Polar Surface Area | 154.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 593.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | butyl (1R,3R,4S,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C20H26O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VNLREARKISTOAD-ZTRFORPCSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.078 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.736 |
| Compound Name | butyl (1R,3R,4S,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 410.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.158 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 410.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.6682012482758624 |
| Inchi | InChI=1S/C20H26O9/c1-2-3-8-28-19(26)20(27)10-15(23)18(25)16(11-20)29-17(24)7-5-12-4-6-13(21)14(22)9-12/h4-7,9,15-16,18,21-23,25,27H,2-3,8,10-11H2,1H3/t15-,16-,18+,20-/m1/s1 |
| Smiles | CCCCOC(=O)[C@]1(C[C@H]([C@@H]([C@@H](C1)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Sikokumontanum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ostryopsis Davidiana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Osyris Abyssinica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Polymnia Uvedalia (Plant) Rel Props:Source_db:cmaup_ingredients