dimethyl 4,4'-{[(3S)-3-methyl-1,7-dioxo-3,4,5,6,7,8,9,10,11,12-decahydro-1H-2-benzoxacyclotetradecine-14,16-diyl]bis(oxymethylene)}dibenzoate
Chemical Structure Depiction of
dimethyl 4,4'-{[(3S)-3-methyl-1,7-dioxo-3,4,5,6,7,8,9,10,11,12-decahydro-1H-2-benzoxacyclotetradecine-14,16-diyl]bis(oxymethylene)}dibenzoate
dimethyl 4,4'-{[(3S)-3-methyl-1,7-dioxo-3,4,5,6,7,8,9,10,11,12-decahydro-1H-2-benzoxacyclotetradecine-14,16-diyl]bis(oxymethylene)}dibenzoate
Compound characteristics
| Compound ID: | Y041-4766 |
| Compound Name: | dimethyl 4,4'-{[(3S)-3-methyl-1,7-dioxo-3,4,5,6,7,8,9,10,11,12-decahydro-1H-2-benzoxacyclotetradecine-14,16-diyl]bis(oxymethylene)}dibenzoate |
| Molecular Weight: | 616.71 |
| Molecular Formula: | C36 H40 O9 |
| Smiles: | C[C@H]1CCCC(CCCCCc2cc(cc(c2C(=O)O1)OCc1ccc(cc1)C(=O)OC)OCc1ccc(cc1)C(=O)OC)=O |
| Stereo: | ABSOLUTE |
| logP: | 6.8693 |
| logD: | 6.8693 |
| logSw: | -5.6959 |
| Hydrogen bond acceptors count: | 13 |
| Polar surface area: | 91.68 |
| InChI Key: | DNEUMPFOVNZJFH-DEOSSOPVSA-N |