(1R,2aS,3R,4S,4aR,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-2,2a,3,4,4a,5,7,7a-octahydro-1H-cyclobuta[e]indene-1,4-diol
PubChem CID: 11436744
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 60.7 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 354.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,2aS,3R,4S,4aR,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-2,2a,3,4,4a,5,7,7a-octahydro-1H-cyclobuta[e]indene-1,4-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C15H26O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HNXKXCUDHZKBFM-HZGRUGAPSA-N |
| Fcsp3 | 1.0 |
| Logs | -2.971 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.702 |
| Compound Name | (1R,2aS,3R,4S,4aR,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-2,2a,3,4,4a,5,7,7a-octahydro-1H-cyclobuta[e]indene-1,4-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 254.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 254.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 254.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.800094 |
| Inchi | InChI=1S/C15H26O3/c1-14(2)5-8-11(6-14)15(3)10(4-12(15)17)9(7-16)13(8)18/h8-13,16-18H,4-7H2,1-3H3/t8-,9+,10+,11+,12-,13+,15+/m1/s1 |
| Smiles | C[C@@]12[C@@H](C[C@H]1O)[C@@H]([C@H]([C@H]3[C@@H]2CC(C3)(C)C)O)CO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Marlothii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Crinodendron Hookerianum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Helianthus Annuus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Potentilla Anserina (Plant) Rel Props:Source_db:cmaup_ingredients