(1R,1aR,1bS,2S,5R,5aR,6aR)-2,5a-dimethyl-1-propan-2-yl-1,1a,1b,3,4,5,6,6a-octahydrocyclopropa[a]indene-2,5-diol
PubChem CID: 162857815
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| Topological Polar Surface Area | 40.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 340.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,1aR,1bS,2S,5R,5aR,6aR)-2,5a-dimethyl-1-propan-2-yl-1,1a,1b,3,4,5,6,6a-octahydrocyclopropa[a]indene-2,5-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C15H26O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HAGUIOILOILJEM-RYNURCMISA-N |
| Fcsp3 | 1.0 |
| Logs | -3.099 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.783 |
| Compound Name | (1R,1aR,1bS,2S,5R,5aR,6aR)-2,5a-dimethyl-1-propan-2-yl-1,1a,1b,3,4,5,6,6a-octahydrocyclopropa[a]indene-2,5-diol |
| 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 | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8773002 |
| Inchi | InChI=1S/C15H26O2/c1-8(2)11-9-7-14(3)10(16)5-6-15(4,17)13(14)12(9)11/h8-13,16-17H,5-7H2,1-4H3/t9-,10-,11-,12-,13+,14+,15+/m1/s1 |
| Smiles | CC(C)[C@@H]1[C@@H]2[C@H]1[C@@H]3[C@@](CC[C@H]([C@@]3(C2)C)O)(C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actinidia Deliciosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lepidium Apetalum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Momordica Dioica (Plant) Rel Props:Source_db:cmaup_ingredients