2-((2R,4AR,8S)-4A,8-Dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-YL)propan-2-OL
PubChem CID: 10727766
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| Compound Synonyms | 63891-61-2, Rosifoliol, (+)-, GK2AJ6AL3Z, DTXSID601318476, 2-Naphthalenemethanol, 2,3,4,4a,5,6,7,8-octahydro-alpha,alpha,4a,8-tetramethyl-, (2R,4aS,8R)-, 2-Naphthalenemethanol, 2,3,4,4a,5,6,7,8-octahydro-alpha,alpha,4a,8-tetramethyl-, [2R-(2alpha,4abeta,8beta)]-, (2R,4aS,8R)-2,3,4,4a,5,6,7,8-Octahydro-alpha,alpha,4a,8-tetramethyl-2-naphthalenemethanol, 2-((2R,4AR,8S)-4A,8-DIMETHYL-3,4,5,6,7,8-HEXAHYDRO-2H-NAPHTHALEN-2-YL)PROPAN-2-OL |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 303.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 2-[(2R,4aS,8R)-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]propan-2-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C15H26O |
| Prediction Swissadme | 1.0 |
| Inchi Key | SRHDLIDOZXPROB-JMSVASOKSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -3.086 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.519 |
| Compound Name | 2-((2R,4AR,8S)-4A,8-Dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-YL)propan-2-OL |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 222.198 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.198 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 222.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5971064 |
| Inchi | InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h10-12,16H,5-9H2,1-4H3/t11-,12-,15+/m1/s1 |
| Smiles | C[C@@H]1CCC[C@@]2(C1=C[C@@H](CC2)C(C)(C)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Hypericum Perforatum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Inula Helenium (Plant) Rel Props:Source_db:cmaup_ingredients