(5R,7S)-1,3,5-trimethoxy-7-methyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-7-ol
PubChem CID: 5319847
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| Compound Synonyms | Mioporosidegenin, CHEBI:229174, (5R,7S)-1,3,5-trimethoxy-7-methyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-7-ol |
|---|---|
| Topological Polar Surface Area | 57.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 272.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (5R,7S)-1,3,5-trimethoxy-7-methyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-7-ol |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C12H22O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AFKZZDROSIVIDQ-MUFLBICUSA-N |
| Fcsp3 | 1.0 |
| Logs | -0.345 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.859 |
| Compound Name | (5R,7S)-1,3,5-trimethoxy-7-methyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-7-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 246.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 246.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4021785999999998 |
| Inchi | InChI=1S/C12H22O5/c1-12(13)6-8(14-2)7-5-9(15-3)17-11(16-4)10(7)12/h7-11,13H,5-6H2,1-4H3/t7?,8-,9?,10?,11?,12+/m1/s1 |
| Smiles | C[C@@]1(C[C@H](C2C1C(OC(C2)OC)OC)OC)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Illicium Minwanense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rehmannia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients