[(4R,6S)-6-acetyloxy-8-(4-hydroxy-3-methoxyphenyl)octan-4-yl] acetate
PubChem CID: 124356387
Connections displayed (default: 10).
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| Topological Polar Surface Area | 82.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 411.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(4R,6S)-6-acetyloxy-8-(4-hydroxy-3-methoxyphenyl)octan-4-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C19H28O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AUBPDZJRJKZQEX-SJORKVTESA-N |
| Fcsp3 | 0.5789473684210527 |
| Logs | -3.103 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.14 |
| Compound Name | [(4R,6S)-6-acetyloxy-8-(4-hydroxy-3-methoxyphenyl)octan-4-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 352.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 352.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5148474000000007 |
| Inchi | InChI=1S/C19H28O6/c1-5-6-16(24-13(2)20)12-17(25-14(3)21)9-7-15-8-10-18(22)19(11-15)23-4/h8,10-11,16-17,22H,5-7,9,12H2,1-4H3/t16-,17+/m1/s1 |
| Smiles | CCC[C@H](C[C@H](CCC1=CC(=C(C=C1)O)OC)OC(=O)C)OC(=O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients