5-acetoxy-7-benzoyloxymethyl-7H-oxepin-2-one
PubChem CID: 5318817
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| Compound Synonyms | 5-acetoxy-7-benzoyloxymethyl-7H-oxepin-2-one |
|---|---|
| Topological Polar Surface Area | 78.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 499.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (4-acetyloxy-7-oxo-2H-oxepin-2-yl)methyl benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C16H14O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YQQVJWLMJNRFKQ-UHFFFAOYSA-N |
| Fcsp3 | 0.1875 |
| Logs | -3.07 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.731 |
| Compound Name | 5-acetoxy-7-benzoyloxymethyl-7H-oxepin-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 302.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 302.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8177665818181823 |
| Inchi | InChI=1S/C16H14O6/c1-11(17)21-13-7-8-15(18)22-14(9-13)10-20-16(19)12-5-3-2-4-6-12/h2-9,14H,10H2,1H3 |
| Smiles | CC(=O)OC1=CC(OC(=O)C=C1)COC(=O)C2=CC=CC=C2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Uvaria Klaineana (Plant) Rel Props:Source_db:cmaup_ingredients