[1,2-Diacetyloxy-1-(6-oxo-2,3-dihydropyran-2-yl)heptan-3-yl] acetate
PubChem CID: 13915589
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| Compound Synonyms | [1,2-Diacetyloxy-1-(6-oxo-2,3-dihydropyran-2-yl)heptan-3-yl] acetate |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 553.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [1,2-diacetyloxy-1-(6-oxo-2,3-dihydropyran-2-yl)heptan-3-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C18H26O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BRBSZFBUFZWHCT-UHFFFAOYSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.274 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.611 |
| Compound Name | [1,2-Diacetyloxy-1-(6-oxo-2,3-dihydropyran-2-yl)heptan-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 370.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 370.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8627676000000006 |
| Inchi | InChI=1S/C18H26O8/c1-5-6-8-14(23-11(2)19)17(24-12(3)20)18(25-13(4)21)15-9-7-10-16(22)26-15/h7,10,14-15,17-18H,5-6,8-9H2,1-4H3 |
| Smiles | CCCCC(C(C(C1CC=CC(=O)O1)OC(=O)C)OC(=O)C)OC(=O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients