Megastigman-3,9-diol
PubChem CID: 85112907
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| Compound Synonyms | megastigman-3,9-diol, YLDOBTZIBQRAPU-UHFFFAOYSA-N, 4-(3-hydroxybutyl)-3,3,5-trimethylcyclohexan-1-ol, 4-Hydroxy-alpha,2,2,6-tetramethylcyclohexanepropanol, 108924-30-7 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 201.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(3-hydroxybutyl)-3,3,5-trimethylcyclohexan-1-ol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Is Pains | False |
| Molecular Formula | C13H26O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YLDOBTZIBQRAPU-UHFFFAOYSA-N |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 3.0 |
| Compound Name | Megastigman-3,9-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 214.193 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 214.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 214.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7349638 |
| Inchi | InChI=1S/C13H26O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h9-12,14-15H,5-8H2,1-4H3 |
| Smiles | CC1CC(CC(C1CCC(C)O)(C)C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sedum Sarmentosum (Plant) Rel Props:Source_db:cmaup_ingredients