[(3aR,4S,5R,7aS)-5-benzoyloxy-4-hydroxy-2,2-dimethyl-5,7a-dihydro-4H-1,3-benzodioxol-3a-yl]methyl benzoate
PubChem CID: 155510909
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| Compound Synonyms | CHEMBL4435254 |
|---|---|
| Topological Polar Surface Area | 91.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 690.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(3aR,4S,5R,7aS)-5-benzoyloxy-4-hydroxy-2,2-dimethyl-5,7a-dihydro-4H-1,3-benzodioxol-3a-yl]methyl benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C24H24O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PEHNRTHGRBTBAM-XUJKJYMVSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.666 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.984 |
| Compound Name | [(3aR,4S,5R,7aS)-5-benzoyloxy-4-hydroxy-2,2-dimethyl-5,7a-dihydro-4H-1,3-benzodioxol-3a-yl]methyl benzoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 424.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 424.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.2364354129032264 |
| Inchi | InChI=1S/C24H24O7/c1-23(2)30-19-14-13-18(29-22(27)17-11-7-4-8-12-17)20(25)24(19,31-23)15-28-21(26)16-9-5-3-6-10-16/h3-14,18-20,25H,15H2,1-2H3/t18-,19+,20+,24+/m1/s1 |
| Smiles | CC1(O[C@H]2C=C[C@H]([C@@H]([C@]2(O1)COC(=O)C3=CC=CC=C3)O)OC(=O)C4=CC=CC=C4)C |
| 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