(1R,1aR,1bS,5R,5aR,6aR)-5a-methyl-2-methylidene-1-propan-2-yl-1,1a,1b,3,4,5,6,6a-octahydrocyclopropa[a]inden-5-ol
PubChem CID: 101949829
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| Compound Synonyms | CHEMBL4088307 |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 332.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,1aR,1bS,5R,5aR,6aR)-5a-methyl-2-methylidene-1-propan-2-yl-1,1a,1b,3,4,5,6,6a-octahydrocyclopropa[a]inden-5-ol |
| Prediction Hob | 0.0 |
| Xlogp | 3.2 |
| Molecular Formula | C15H24O |
| Prediction Swissadme | 1.0 |
| Inchi Key | WVVFQZGQVPKOMT-OJVARPOJSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -3.803 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.562 |
| Compound Name | (1R,1aR,1bS,5R,5aR,6aR)-5a-methyl-2-methylidene-1-propan-2-yl-1,1a,1b,3,4,5,6,6a-octahydrocyclopropa[a]inden-5-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1436072 |
| Inchi | InChI=1S/C15H24O/c1-8(2)12-10-7-15(4)11(16)6-5-9(3)14(15)13(10)12/h8,10-14,16H,3,5-7H2,1-2,4H3/t10-,11-,12-,13-,14-,15+/m1/s1 |
| Smiles | CC(C)[C@@H]1[C@@H]2[C@H]1[C@H]3C(=C)CC[C@H]([C@@]3(C2)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lepechinia Caulescens (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Maprounea Guianensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Peritassa Campestris (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Pseudotsuga Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients