(2R,3R,4S)-4-[bis(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methyloxolan-2-ol
PubChem CID: 11704381
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| Compound Synonyms | CHEMBL496846 |
|---|---|
| Topological Polar Surface Area | 84.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 551.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R,3R,4S)-4-[bis(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methyloxolan-2-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C22H24O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SNBUNJUZIKRKCA-MHLYXQECSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -4.836 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.437 |
| Compound Name | (2R,3R,4S)-4-[bis(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methyloxolan-2-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 416.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.147 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 416.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.504641200000002 |
| Inchi | InChI=1S/C22H24O8/c1-11-14(8-26-22(11)23)19(12-4-15(24-2)20-17(6-12)27-9-29-20)13-5-16(25-3)21-18(7-13)28-10-30-21/h4-7,11,14,19,22-23H,8-10H2,1-3H3/t11-,14-,22-/m1/s1 |
| Smiles | C[C@@H]1[C@@H](CO[C@H]1O)C(C2=CC3=C(C(=C2)OC)OCO3)C4=CC5=C(C(=C4)OC)OCO5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Gaudichaudii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Gentiana Makinoi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Litsea Monopetala (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Metanarthecium Luteoviride (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Pandanus Tectorius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Sarcococca Saligna (Plant) Rel Props:Source_db:npass_chem_all