Bicyclo(3.1.0)hexan-3-ol, 4-methylene-1-(1-methylethyl)-, acetate, (1alpha,3beta,5alpha)-
PubChem CID: 135251
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| Compound Synonyms | Bicyclo(3.1.0)hexan-3-ol, 4-methylene-1-(1-methylethyl)-, acetate, (1alpha,3beta,5alpha)-, 53833-85-5, [(1S,3R,5S)-4-methylidene-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl] acetate, DTXSID90202112, ((1S,3R,5S)-4-methylidene-1-propan-2-yl-3-bicyclo(3.1.0)hexanyl) acetate, (1alpha,3beta,5alpha)-4-Methylene-1-(1-methylethyl)bicyclo(3.1.0)hexan-3-ol acetate, SCHEMBL829294, DTXCID90124603, AKOS006290213, NS00094841, Bicyclo[3.1.0]hexan-3-ol,4-methylene-1-(1-methylethyl)-,3-acetate |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 293.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1S,3R,5S)-4-methylidene-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C12H18O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PBWRFXQNNGSAQG-UTUOFQBUSA-N |
| Fcsp3 | 0.75 |
| Logs | -2.739 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.046 |
| Compound Name | Bicyclo(3.1.0)hexan-3-ol, 4-methylene-1-(1-methylethyl)-, acetate, (1alpha,3beta,5alpha)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 194.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 194.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 194.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3332987999999997 |
| Inchi | InChI=1S/C12H18O2/c1-7(2)12-5-10(12)8(3)11(6-12)14-9(4)13/h7,10-11H,3,5-6H2,1-2,4H3/t10-,11-,12+/m1/s1 |
| Smiles | CC(C)[C@@]12C[C@@H]1C(=C)[C@@H](C2)OC(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asarum Heterotropoides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Asarum Sieboldii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Chrysanthemum Zawadskii (Plant) Rel Props:Source_db:cmaup_ingredients