(1S,4S,8S,11S,12S)-1,6,6,8-tetramethyl-7-oxatricyclo[6.3.1.04,12]dodecan-11-ol
PubChem CID: 101888224
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| Compound Synonyms | CHEMBL3942216 |
|---|---|
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 338.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,4S,8S,11S,12S)-1,6,6,8-tetramethyl-7-oxatricyclo[6.3.1.04,12]dodecan-11-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C15H26O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PRNNDLQWYSPWMJ-JVSQWTDWSA-N |
| Fcsp3 | 1.0 |
| Logs | -0.499 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.008 |
| Compound Name | (1S,4S,8S,11S,12S)-1,6,6,8-tetramethyl-7-oxatricyclo[6.3.1.04,12]dodecan-11-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 238.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 238.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0756002000000002 |
| Inchi | InChI=1S/C15H26O2/c1-13(2)9-10-5-7-14(3)11(16)6-8-15(4,17-13)12(10)14/h10-12,16H,5-9H2,1-4H3/t10-,11-,12-,14+,15-/m0/s1 |
| Smiles | C[C@]12CC[C@@H]3[C@@H]1[C@](CC[C@@H]2O)(OC(C3)(C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chrysopogon Zizanioides (Plant) Rel Props:Source_db:cmaup_ingredients