Bicyclo[3.1.1]heptan-3-ol, 6,6-dimethyl-2-methylene-, 3-acetate, (1R,3R,5R)-
PubChem CID: 162395
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| Compound Synonyms | 39776-85-7, EINECS 254-628-7, H1VHH1X63I, Pinocarvyl acetate, cis-, Y2YP70W5TO, Fema No. 4807, cis-, DTXSID801141926, Bicyclo(3.1.1)heptan-3-ol, 6,6-dimethyl-2-methylene-, acetate, (1R,3R,5R)-, Bicyclo(3.1.1)heptan-3-ol, 6,6-dimethyl-2-methylene-, 3-acetate, (1R,3R,5R)-, PINOCARVYL ACETATE, CIS-(-)-, FEMA NO. 4807, CIS-(-)-, Bicyclo(3.1.1)heptan-3-ol, 6,6-dimethyl-2-methylene-, 3-acetate, (1R,3R,5R)-rel-, Bicyclo[3.1.1]heptan-3-ol, 6,6-dimethyl-2-methylene-, 3-acetate, (1R,3R,5R)-, Bicyclo[3.1.1]heptan-3-ol, 6,6-dimethyl-2-methylene-, acetate, (1R,3R,5R)-, 73366-18-4, Bicyclo(3.1.1)heptan-3-ol, 6,6-dimethyl-2-methylene-, acetate, (1theta-(1alpha,3beta,5alpha))-, trans-Pinocarveyl acetate, UNII-H1VHH1X63I, UNII-Y2YP70W5TO, DTXCID601573537, NS00125600, (1R-(1alpha,3beta,5alpha))-6,6-Dimethyl-2-methylenebicyclo(3.1.1)hept-3-yl 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 | 291.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1R,3R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C12H18O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UDBAGFUFASPUFS-OUAUKWLOSA-N |
| Fcsp3 | 0.75 |
| Logs | -2.826 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.701 |
| Compound Name | Bicyclo[3.1.1]heptan-3-ol, 6,6-dimethyl-2-methylene-, 3-acetate, (1R,3R,5R)- |
| 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 | -2.3992988 |
| Inchi | InChI=1S/C12H18O2/c1-7-10-5-9(12(10,3)4)6-11(7)14-8(2)13/h9-11H,1,5-6H2,2-4H3/t9-,10+,11-/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@H]2C[C@@H](C1=C)C2(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Houttuynia Cordata (Plant) Rel Props:Source_db:cmaup_ingredients