(4aR,5R)-5-hydroxy-7-(hydroxymethyl)-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-1-one
PubChem CID: 10607533
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 269.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4aR,5R)-5-hydroxy-7-(hydroxymethyl)-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-1-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | -1.1 |
| Is Pains | False |
| Molecular Formula | C9H12O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QISJSHBLMHINFW-NKWVEPMBSA-N |
| Fcsp3 | 0.6666666666666666 |
| Rotatable Bond Count | 1.0 |
| Compound Name | (4aR,5R)-5-hydroxy-7-(hydroxymethyl)-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 184.074 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 184.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 184.19 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.23558419999999974 |
| Inchi | InChI=1S/C9H12O4/c10-4-5-3-7(11)6-1-2-13-9(12)8(5)6/h6-7,10-11H,1-4H2/t6-,7+/m0/s1 |
| Smiles | C1COC(=O)C2=C(C[C@H]([C@@H]21)O)CO |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Lophanthoides (Plant) Rel Props:Source_db:cmaup_ingredients