(1S,2R)-1-(1,3-benzodioxol-5-yl)-2-[4-[(2S,3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol
PubChem CID: 44580016
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| Compound Synonyms | CHEMBL519080 |
|---|---|
| Topological Polar Surface Area | 84.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 781.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,2R)-1-(1,3-benzodioxol-5-yl)-2-[4-[(2S,3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 5.3 |
| Molecular Formula | C30H32O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XYQJFJKRYAIFAO-OAXIEFTGSA-N |
| Fcsp3 | 0.4 |
| Logs | -6.816 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.725 |
| Compound Name | (1S,2R)-1-(1,3-benzodioxol-5-yl)-2-[4-[(2S,3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 520.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 520.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 520.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.320309915789475 |
| Inchi | InChI=1S/C30H32O8/c1-16-17(2)30(21-6-9-23-27(13-21)36-15-34-23)38-29(16)20-7-10-24(25(12-20)32-4)37-18(3)28(31)19-5-8-22-26(11-19)35-14-33-22/h5-13,16-18,28-31H,14-15H2,1-4H3/t16-,17-,18-,28-,29+,30+/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=CC6=C(C=C5)OCO6)O)OC)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Saururus Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all