(1S,2S,3R,5S)-(+)-Pinanediol | SBID = 181 | Compound |
Structure
Molecular Properties
| Interactions: | 1 | ||
| PubChem TPSA/Å2: | 40.5 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | 1.1 | ||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 2.0 | ||
| Number of H-Bond Acceptors: | 2.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 4.0 | ||
| 3D Volume/Å3: | 135.2 | ||
| Sum Formula: | C10H18O2 | ||
| M / g/mol: | 170.252 | ||
| Complexity: | 212.0 | ||
| Number of Conformers: | 2.0 |
Identifiers
- Tags: alcohol
- Name: (1S,2S,3R,5S)-(+)-Pinanediol
- Preferred Abbreviation: (1S,2S,3R,5S)-(+)-Pinanediol
- IUPAC Name: (1S,2S,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol
- CAS: 18680-27-8
- CID: 10219606
- InChiKey: MOILFCKRQFQVFS-OORONAJNSA-N
- InChi: InChI=1S/C10H18O2/c1-9(2)6-4-7(9)10(3,12)8(11)5-6/h6-8,11-12H,4-5H2,1-3H3/t6-,7-,8+,10-/m0/s1
- CanoSmiles: CC1(C2CC1C(C(C2)O)(C)O)C
- IsoSmiles: C[C@@]1([C@H]2C[C@H](C2(C)C)C[C@H]1O)O
