4-[(4aR,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]butan-1-ol
PubChem CID: 163068598
Connections displayed (default: 10).
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| Topological Polar Surface Area | 20.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 353.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 4-[(4aR,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]butan-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.9 |
| Molecular Formula | C18H32O |
| Prediction Swissadme | 1.0 |
| Inchi Key | FNSKSLNGIWWXGL-SJLPKXTDSA-N |
| Fcsp3 | 0.8888888888888888 |
| Logs | -4.932 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.117 |
| Compound Name | 4-[(4aR,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]butan-1-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 264.245 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.245 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 264.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.2774086 |
| Inchi | InChI=1S/C18H32O/c1-14-9-10-16-17(2,3)11-7-12-18(16,4)15(14)8-5-6-13-19/h16,19H,5-13H2,1-4H3/t16-,18-/m1/s1 |
| Smiles | CC1=C([C@]2(CCCC([C@H]2CC1)(C)C)C)CCCCO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Finetianum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Bupleurum Smithii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Drosera Rotundifolia (Plant) Rel Props:Source_db:cmaup_ingredients