Urinatetralin
PubChem CID: 11760779
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| Compound Synonyms | Urinatetralin, (5R,6S,7S)-5-(1,3-benzodioxol-5-yl)-6,7-bis(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole, (5R,6S,7S)-5-(1,3-benzodioxol-5-yl)-6,7-bis(methoxymethyl)-5,6,7,8-tetrahydrobenzo(f)(1,3)benzodioxole, 610313-86-5 |
|---|---|
| Topological Polar Surface Area | 55.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 529.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (5R,6S,7S)-5-(1,3-benzodioxol-5-yl)-6,7-bis(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C22H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XNZRAIUXPDCEOA-ZDPZECHZSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -4.951 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.095 |
| Compound Name | Urinatetralin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 384.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 384.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.4281964571428585 |
| Inchi | InChI=1S/C22H24O6/c1-23-9-15-5-14-7-20-21(28-12-27-20)8-16(14)22(17(15)10-24-2)13-3-4-18-19(6-13)26-11-25-18/h3-4,6-8,15,17,22H,5,9-12H2,1-2H3/t15-,17-,22-/m1/s1 |
| Smiles | COC[C@H]1CC2=CC3=C(C=C2[C@H]([C@@H]1COC)C4=CC5=C(C=C4)OCO5)OCO3 |
| 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