[(1R,2R,3R,6S)-3-benzoyloxy-2-hydroxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl]methyl benzoate
PubChem CID: 155545699
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| Compound Synonyms | CHEMBL4529924 |
|---|---|
| Topological Polar Surface Area | 85.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 589.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1R,2R,3R,6S)-3-benzoyloxy-2-hydroxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl]methyl benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C21H18O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BHNSEWKVMCNSGO-IIMDRIAPSA-N |
| Fcsp3 | 0.238095238095238 |
| Logs | -4.318 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.286 |
| Compound Name | [(1R,2R,3R,6S)-3-benzoyloxy-2-hydroxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl]methyl benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 366.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 366.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.559676688888889 |
| Inchi | InChI=1S/C21H18O6/c22-18-16(26-20(24)15-9-5-2-6-10-15)11-12-17-21(18,27-17)13-25-19(23)14-7-3-1-4-8-14/h1-12,16-18,22H,13H2/t16-,17+,18-,21+/m1/s1 |
| Smiles | C1=CC=C(C=C1)C(=O)OC[C@@]23[C@@H](O2)C=C[C@H]([C@H]3O)OC(=O)C4=CC=CC=C4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Uvaria Cherrevensis (Plant) Rel Props:Source_db:cmaup_ingredients