1-Methyl-7-prop-1-en-2-yl-1,2,3,5,6,7,8,8a-octahydronaphthalene-2,3-diol
PubChem CID: 5743537
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| Compound Synonyms | 59545-99-2, DTXSID20974951, 1-METHYL-7-(PROP-1-EN-2-YL)-1,2,3,5,6,7,8,8A-OCTAHYDRONAPHTHALENE-2,3-DIOL |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 319.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-methyl-7-prop-1-en-2-yl-1,2,3,5,6,7,8,8a-octahydronaphthalene-2,3-diol |
| Prediction Hob | 0.0 |
| Xlogp | 2.4 |
| Molecular Formula | C14H22O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LCKWDEKQSCSGBU-UHFFFAOYSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -2.926 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.695 |
| Compound Name | 1-Methyl-7-prop-1-en-2-yl-1,2,3,5,6,7,8,8a-octahydronaphthalene-2,3-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 222.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 222.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6833336 |
| Inchi | InChI=1S/C14H22O2/c1-8(2)10-4-5-11-7-13(15)14(16)9(3)12(11)6-10/h7,9-10,12-16H,1,4-6H2,2-3H3 |
| Smiles | CC1C2CC(CCC2=CC(C1O)O)C(=C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Scabra (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Nicotiana Tabacum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Source_db:cmaup_ingredients