[(3S,8R,10R)-8-hydroxy-3-methyl-5-oxo-2,9-dioxatricyclo[4.3.1.03,8]decan-10-yl]methyl benzoate
PubChem CID: 51136471
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| Compound Synonyms | Paeoniflorigenone, 80454-42-8 |
|---|---|
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 527.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(3S,8R,10R)-8-hydroxy-3-methyl-5-oxo-2,9-dioxatricyclo[4.3.1.03,8]decan-10-yl]methyl benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C17H18O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BANPEMKDTXIFRE-ZFYGYWFXSA-N |
| Fcsp3 | 0.5294117647058824 |
| Logs | -3.379 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.059 |
| Compound Name | [(3S,8R,10R)-8-hydroxy-3-methyl-5-oxo-2,9-dioxatricyclo[4.3.1.03,8]decan-10-yl]methyl benzoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 318.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 318.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.271858478260869 |
| Inchi | InChI=1S/C17H18O6/c1-16-8-13(18)11-7-17(16,20)23-15(22-16)12(11)9-21-14(19)10-5-3-2-4-6-10/h2-6,11-12,15,20H,7-9H2,1H3/t11?,12-,15?,16-,17+/m0/s1 |
| Smiles | C[C@]12CC(=O)C3C[C@]1(OC([C@H]3COC(=O)C4=CC=CC=C4)O2)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paeonia Suffruticosa (Plant) Rel Props:Source_db:cmaup_ingredients