(1R,3S,5S,7S)-1-ethyl-3,5,7-trimethyl-2,8-dioxabicyclo[3.2.1]octane
PubChem CID: 10910221
Connections displayed (default: 10).
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| Topological Polar Surface Area | 18.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 216.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,3S,5S,7S)-1-ethyl-3,5,7-trimethyl-2,8-dioxabicyclo[3.2.1]octane |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C11H20O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LOGJGKGBKZOEKZ-XWLWVQCSSA-N |
| Fcsp3 | 1.0 |
| Logs | -2.228 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.183 |
| Compound Name | (1R,3S,5S,7S)-1-ethyl-3,5,7-trimethyl-2,8-dioxabicyclo[3.2.1]octane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 184.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 184.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 184.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5230297999999998 |
| Inchi | InChI=1S/C11H20O2/c1-5-11-8(2)6-10(4,13-11)7-9(3)12-11/h8-9H,5-7H2,1-4H3/t8-,9-,10-,11+/m0/s1 |
| Smiles | CC[C@]12[C@H](C[C@](O1)(C[C@@H](O2)C)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pandanus Tectorius (Plant) Rel Props:Source_db:cmaup_ingredients