Grandiuvarone A
PubChem CID: 11507728
Connections displayed (default: 10).
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| Compound Synonyms | Grandiuvarone A, [(4R)-4-acetyloxy-5-oxo-4H-oxepin-3-yl]methyl benzoate, ((4R)-4-acetyloxy-5-oxo-4H-oxepin-3-yl)methyl benzoate, CHEMBL522552, 882692-92-4 |
|---|---|
| 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;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(4R)-4-acetyloxy-5-oxo-4H-oxepin-3-yl]methyl benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C16H14O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WSNISKVPPPGLFK-OAHLLOKOSA-N |
| Fcsp3 | 0.1875 |
| Logs | -2.796 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.626 |
| Compound Name | Grandiuvarone A |
| 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 | -2.3200665818181814 |
| Inchi | InChI=1S/C16H14O6/c1-11(17)22-15-13(9-20-8-7-14(15)18)10-21-16(19)12-5-3-2-4-6-12/h2-9,15H,10H2,1H3/t15-/m1/s1 |
| Smiles | CC(=O)O[C@H]1C(=O)C=COC=C1COC(=O)C2=CC=CC=C2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Desmos Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Uvaria Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all