(4R,4aS,7R,7aR)-4-(hydroxymethyl)-7-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
PubChem CID: 12109335
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 214.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4R,4aS,7R,7aR)-4-(hydroxymethyl)-7-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Is Pains | False |
| Molecular Formula | C10H16O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OWXGCULHKDQVDN-LURQLKTLSA-N |
| Fcsp3 | 0.9 |
| Rotatable Bond Count | 1.0 |
| Compound Name | (4R,4aS,7R,7aR)-4-(hydroxymethyl)-7-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 184.11 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 184.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 184.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1069569999999995 |
| Inchi | InChI=1S/C10H16O3/c1-6-2-3-7-8(4-11)10(12)13-5-9(6)7/h6-9,11H,2-5H2,1H3/t6-,7-,8+,9-/m1/s1 |
| Smiles | C[C@@H]1CC[C@H]2[C@@H]1COC(=O)[C@H]2CO |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Boschniakia Rossica (Plant) Rel Props:Source_db:cmaup_ingredients