3H-3,8a-Ethano-1,2-benzodioxin-7-ol, hexahydro-4a,8,8-trimethyl-
PubChem CID: 538297
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| Compound Synonyms | 3H-3,8a-Ethano-1,2-benzodioxin-7-ol, hexahydro-4a,8,8-trimethyl-, 108511-85-9, DTXSID60337066, 2-Hydroxy-1,1,10-trimethyl-6,9-epidioxydecalin, CHEMBL285933, DTXCID50288154, LYOJMOXGTZZPFW-UHFFFAOYSA-N |
|---|---|
| Topological Polar Surface Area | 38.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 314.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,2,6-trimethyl-9,10-dioxatricyclo[6.2.2.01,6]dodecan-3-ol |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Is Pains | False |
| Molecular Formula | C13H22O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LYOJMOXGTZZPFW-UHFFFAOYSA-N |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 0.0 |
| Compound Name | 3H-3,8a-Ethano-1,2-benzodioxin-7-ol, hexahydro-4a,8,8-trimethyl- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 226.157 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 226.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 226.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7614592 |
| Inchi | InChI=1S/C13H22O3/c1-11(2)10(14)5-6-12(3)8-9-4-7-13(11,12)16-15-9/h9-10,14H,4-8H2,1-3H3 |
| Smiles | CC1(C(CCC2(C13CCC(C2)OO3)C)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhodiola Crenulata (Plant) Rel Props:Source_db:cmaup_ingredients