(1S,2R)-2-[4-[(2S,3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]-1-(3,4-dimethoxyphenyl)propan-1-ol
PubChem CID: 44580018
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| Compound Synonyms | CHEMBL520077 |
|---|---|
| Topological Polar Surface Area | 84.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 767.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,2R)-2-[4-[(2S,3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]-1-(3,4-dimethoxyphenyl)propan-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 5.5 |
| Molecular Formula | C31H36O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BYTPMMJRDFCGKX-GJRFZWDISA-N |
| Fcsp3 | 0.4193548387096774 |
| Logs | -6.412 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.632 |
| Compound Name | (1S,2R)-2-[4-[(2S,3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]-1-(3,4-dimethoxyphenyl)propan-1-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 536.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 536.241 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 536.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.360688661538463 |
| Inchi | InChI=1S/C31H36O8/c1-17-18(2)31(22-8-11-24-28(15-22)37-16-36-24)39-30(17)21-9-12-25(27(14-21)35-6)38-19(3)29(32)20-7-10-23(33-4)26(13-20)34-5/h7-15,17-19,29-32H,16H2,1-6H3/t17-,18-,19-,29-,30+,31+/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@H](O[C@@H]1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)O[C@H](C)[C@H](C5=CC(=C(C=C5)OC)OC)O)OC)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pteris Multifida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Saururus Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all