[(1R,2R,4aR,9aR)-1-benzoyloxy-2-hydroxy-2,4a,9,9a-tetrahydro-1H-xanthen-3-yl]methyl benzoate
PubChem CID: 155515274
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| Compound Synonyms | CHEMBL4441989 |
|---|---|
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 750.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1R,2R,4aR,9aR)-1-benzoyloxy-2-hydroxy-2,4a,9,9a-tetrahydro-1H-xanthen-3-yl]methyl benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C28H24O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OSZUQNARCZZEGK-VNSJUHMKSA-N |
| Fcsp3 | 0.2142857142857142 |
| Logs | -4.851 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.05 |
| Compound Name | [(1R,2R,4aR,9aR)-1-benzoyloxy-2-hydroxy-2,4a,9,9a-tetrahydro-1H-xanthen-3-yl]methyl benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 456.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.315327505882354 |
| Inchi | InChI=1S/C28H24O6/c29-25-21(17-32-27(30)18-9-3-1-4-10-18)16-24-22(15-20-13-7-8-14-23(20)33-24)26(25)34-28(31)19-11-5-2-6-12-19/h1-14,16,22,24-26,29H,15,17H2/t22-,24-,25-,26-/m1/s1 |
| Smiles | C1[C@@H]2[C@@H](C=C([C@H]([C@@H]2OC(=O)C3=CC=CC=C3)O)COC(=O)C4=CC=CC=C4)OC5=CC=CC=C51 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Uvaria Cherrevensis (Plant) Rel Props:Source_db:cmaup_ingredients