(1R,2R,5R)-2-Hydroxy-3-pinanone | SBID = 126 | Compound |
Structure
Molecular Properties
| Interactions: | 1 | ||
| PubChem TPSA/Å2: | 37.3 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | 1.2 | ||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 1.0 | ||
| Number of H-Bond Acceptors: | 2.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 3.0 | ||
| 3D Volume/Å3: | 134.5 | ||
| Sum Formula: | C10H16O2 | ||
| M / g/mol: | 168.236 | ||
| Complexity: | 244.0 | ||
| Number of Conformers: | 1.0 |
Identifiers
- Tags: alcohol
- Name: (1R,2R,5R)-2-Hydroxy-3-pinanone
- Preferred Abbreviation: (1R,2R,5R)-2-Hydroxy-3-pinanone
- IUPAC Name: (1R,2R,5R)-2-hydroxy-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
- CAS: 24047-72-1
- CID: 6553882
- InChiKey: VZRRCQOUNSHSGB-BRDIYROLSA-N
- InChi: InChI=1S/C10H16O2/c1-9(2)6-4-7(9)10(3,12)8(11)5-6/h6-7,12H,4-5H2,1-3H3/t6-,7-,10-/m1/s1
- CanoSmiles: CC1(C2CC1C(C(=O)C2)(C)O)C
- IsoSmiles: C[C@]1([C@@H]2C[C@@H](C2(C)C)CC1=O)O
