6Beta-Hydroxygenipin
PubChem CID: 71577496
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| Compound Synonyms | 6Beta-Hydroxygenipin, methyl (1R,4aS,5R,7aS)-1,5-dihydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta(c)pyran-4-carboxylate, methyl (1R,4aS,5R,7aS)-1,5-dihydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate, CHEMBL2316923 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 385.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (1R,4aS,5R,7aS)-1,5-dihydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | -1.9 |
| Molecular Formula | C11H14O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QMBSLGFBNUKGRJ-SDNRWEOFSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -0.395 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.088 |
| Compound Name | 6Beta-Hydroxygenipin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 242.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 242.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 242.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.0279926000000002 |
| Inchi | InChI=1S/C11H14O6/c1-16-10(14)6-4-17-11(15)8-5(3-12)2-7(13)9(6)8/h2,4,7-9,11-13,15H,3H2,1H3/t7-,8-,9+,11-/m1/s1 |
| Smiles | COC(=O)C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2CO)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all