Urinaligran
PubChem CID: 637287
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| Compound Synonyms | Urinaligran, 1,3-benzodioxole, 5,5'-[(2R,3S,4S,5S)-tetrahydro-3,4-bis(methoxymethyl)-2,5-furandiyl]bis-, 5-[(2R,3S,4S,5S)-5-(1,3-benzodioxol-5-yl)-3,4-bis(methoxymethyl)oxolan-2-yl]-1,3-benzodioxole, rel-5,5'-[(2R,3S,4S,5S)-3,4-bis(methoxymethyl)tetrahydrofuran-2,5-diyl]bis(1,3-benzodioxole), 1,3-benzodioxole, 5,5'-((2R,3S,4S,5S)-tetrahydro-3,4-bis(methoxymethyl)-2,5-furandiyl)bis-, 5-((2R,3S,4S,5S)-5-(1,3-benzodioxol-5-yl)-3,4-bis(methoxymethyl)oxolan-2-yl)-1,3-benzodioxole, rel-5,5'-((2R,3S,4S,5S)-3,4-bis(methoxymethyl)tetrahydrofuran-2,5-diyl)bis(1,3-benzodioxole) |
|---|---|
| Topological Polar Surface Area | 64.599 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 499.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 5-[(2R,3S,4S,5S)-5-(1,3-benzodioxol-5-yl)-3,4-bis(methoxymethyl)oxolan-2-yl]-1,3-benzodioxole |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C22H24O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OKHVLOVLWZENIM-AJAKECSLSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -4.961 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.104 |
| Compound Name | Urinaligran |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 400.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 400.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9716542965517254 |
| Inchi | InChI=1S/C22H24O7/c1-23-9-15-16(10-24-2)22(14-4-6-18-20(8-14)28-12-26-18)29-21(15)13-3-5-17-19(7-13)27-11-25-17/h3-8,15-16,21-22H,9-12H2,1-2H3/t15-,16-,21-,22+/m1/s1 |
| Smiles | COC[C@@H]1[C@H]([C@H](O[C@H]1C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)COC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phyllanthus Urinaria (Plant) Rel Props:Source_db:cmaup_ingredients