(1S,3aS,4R,8aR,9R)-1,5,5,8a-tetramethyldecahydro-1,4-methanoazulen-9-ol
PubChem CID: 162623237
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| Compound Synonyms | (1S,3aS,4R,8aR,9R)-1,5,5,8a-tetramethyldecahydro-1,4-methanoazulen-9-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 | 321.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,2R,7R,8R,9S)-2,6,6,9-tetramethyltricyclo[5.4.0.02,9]undecan-8-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C15H26O |
| Prediction Swissadme | 0.0 |
| Inchi Key | MNNFKQAYXGEKFA-CWFCOSEVSA-N |
| Fcsp3 | 1.0 |
| Logs | -5.128 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.168 |
| Compound Name | (1S,3aS,4R,8aR,9R)-1,5,5,8a-tetramethyldecahydro-1,4-methanoazulen-9-ol |
| Prediction Hob Swissadme | 0.0 |
| 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 | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.0285063999999995 |
| Inchi | InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)10-6-9-15(14,4)12(16)11(10)13/h10-12,16H,5-9H2,1-4H3/t10-,11-,12+,14+,15+/m0/s1 |
| Smiles | C[C@@]12CCCC([C@H]3[C@@H]1CC[C@@]2([C@@H]3O)C)(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Piper Betle (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Scapania Undulata (Plant) Rel Props:Source_db:cmaup_ingredients