(4aR,7aS)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1,5-diol
PubChem CID: 10058196
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| Topological Polar Surface Area | 69.9 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 258.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4aR,7aS)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1,5-diol |
| Prediction Hob | 1.0 |
| Xlogp | -1.4 |
| Molecular Formula | C9H12O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BACWCXKATFIVFS-YRXIUSAGSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -1.486 |
| Rotatable Bond Count | 1.0 |
| Logd | -0.678 |
| Compound Name | (4aR,7aS)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1,5-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 184.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 184.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 184.19 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.015084199999999826 |
| Inchi | InChI=1S/C9H12O4/c10-4-5-3-7(11)6-1-2-13-9(12)8(5)6/h1-3,6-12H,4H2/t6-,7?,8+,9?/m0/s1 |
| Smiles | C1=COC([C@H]2[C@@H]1C(C=C2CO)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitex Negundo (Plant) Rel Props:Source_db:cmaup_ingredients