(1S,5R,6S)-2-octa-2,4,6-triynylidene-3,7-dioxabicyclo[4.1.0]heptan-5-ol
PubChem CID: 162899000
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 42.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 517.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,5R,6S)-2-octa-2,4,6-triynylidene-3,7-dioxabicyclo[4.1.0]heptan-5-ol |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C13H10O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZSUOOFBZFUHJCW-KGYLQXTDSA-N |
| Fcsp3 | 0.3846153846153846 |
| Logs | -2.241 |
| Rotatable Bond Count | 2.0 |
| Logd | -0.349 |
| Compound Name | (1S,5R,6S)-2-octa-2,4,6-triynylidene-3,7-dioxabicyclo[4.1.0]heptan-5-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 214.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 214.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 214.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.7540639999999996 |
| Inchi | InChI=1S/C13H10O3/c1-2-3-4-5-6-7-8-11-13-12(16-13)10(14)9-15-11/h8,10,12-14H,9H2,1H3/t10-,12+,13-/m1/s1 |
| Smiles | CC#CC#CC#CC=C1[C@@H]2[C@@H](O2)[C@@H](CO1)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hibiscus Abelmoschus (Plant) Rel Props:Source_db:cmaup_ingredients