(1aS,1bS,3R,4S,5aS,6aS)-3-(2-hydroxypropan-2-yl)-1a,5a-dimethyl-1,1b,2,3,4,5,6,6a-octahydrocyclopropa[a]inden-4-ol
PubChem CID: 57396552
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| Compound Synonyms | CHEMBL1956944 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 351.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | n.a. |
| Iupac Name | (1aS,1bS,3R,4S,5aS,6aS)-3-(2-hydroxypropan-2-yl)-1a,5a-dimethyl-1,1b,2,3,4,5,6,6a-octahydrocyclopropa[a]inden-4-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C15H26O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QRDWGAFJTAQHKE-QIWTVSAUSA-N |
| Fcsp3 | 1.0 |
| Logs | -1.439 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.841 |
| Compound Name | (1aS,1bS,3R,4S,5aS,6aS)-3-(2-hydroxypropan-2-yl)-1a,5a-dimethyl-1,1b,2,3,4,5,6,6a-octahydrocyclopropa[a]inden-4-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 | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3246002000000003 |
| Inchi | InChI=1S/C15H26O2/c1-13(2,17)10-5-12-14(3,8-11(10)16)6-9-7-15(9,12)4/h9-12,16-17H,5-8H2,1-4H3/t9-,10-,11+,12+,14+,15+/m1/s1 |
| Smiles | C[C@@]12C[C@@H]3C[C@@]3([C@H]1C[C@H]([C@H](C2)O)C(C)(C)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Umbelliformis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Juglans Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Onopordum Anatolicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Salix Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Tiliacora Triandra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Viburnum Ayavacense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all