[(1R,2'R,7R,8aS)-1,2',8a-trimethylspiro[1,2,3,5,6,8-hexahydronaphthalene-7,3'-oxirane]-2'-yl]methanol
PubChem CID: 102361906
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| Compound Synonyms | CHEMBL3950953 |
|---|---|
| Topological Polar Surface Area | 32.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 375.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1R,2'R,7R,8aS)-1,2',8a-trimethylspiro[1,2,3,5,6,8-hexahydronaphthalene-7,3'-oxirane]-2'-yl]methanol |
| Prediction Hob | 0.0 |
| Xlogp | 2.4 |
| Molecular Formula | C15H24O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ADFQHGXTPZLUIB-FAAHXZRKSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -3.52 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.373 |
| Compound Name | [(1R,2'R,7R,8aS)-1,2',8a-trimethylspiro[1,2,3,5,6,8-hexahydronaphthalene-7,3'-oxirane]-2'-yl]methanol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 236.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 236.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.770301 |
| Inchi | InChI=1S/C15H24O2/c1-11-5-4-6-12-7-8-15(9-13(11,12)2)14(3,10-16)17-15/h6,11,16H,4-5,7-10H2,1-3H3/t11-,13+,14-,15-/m1/s1 |
| Smiles | C[C@@H]1CCC=C2[C@]1(C[C@]3(CC2)[C@@](O3)(C)CO)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