(2R,3R)-2,3-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]butane-1,4-diol
PubChem CID: 11582466
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| Compound Synonyms | CHEMBL522274 |
|---|---|
| Topological Polar Surface Area | 95.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 487.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3R)-2,3-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]butane-1,4-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C22H26O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FPHAWPUGHVPMPC-HOTGVXAUSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -4.095 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.885 |
| Compound Name | (2R,3R)-2,3-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]butane-1,4-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 418.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 418.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.931840400000001 |
| Inchi | InChI=1S/C22H26O8/c1-25-17-5-13(7-19-21(17)29-11-27-19)3-15(9-23)16(10-24)4-14-6-18(26-2)22-20(8-14)28-12-30-22/h5-8,15-16,23-24H,3-4,9-12H2,1-2H3/t15-,16-/m0/s1 |
| Smiles | COC1=CC(=CC2=C1OCO2)C[C@@H](CO)[C@@H](CC3=CC4=C(C(=C3)OC)OCO4)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Peperomia Duclouxii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all