(1R,4S,4aR,6R,8aR)-4,8a-dimethyl-6-prop-1-en-2-yl-1,2,3,4a,5,6,7,8-octahydronaphthalene-1,4-diol
PubChem CID: 57391671
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| Compound Synonyms | CHEMBL1949803 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 325.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,4S,4aR,6R,8aR)-4,8a-dimethyl-6-prop-1-en-2-yl-1,2,3,4a,5,6,7,8-octahydronaphthalene-1,4-diol |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C15H26O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LGKGTMWCBFNQHP-RYPNDVFKSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.7 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.919 |
| Compound Name | (1R,4S,4aR,6R,8aR)-4,8a-dimethyl-6-prop-1-en-2-yl-1,2,3,4a,5,6,7,8-octahydronaphthalene-1,4-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 238.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 238.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2175002 |
| Inchi | InChI=1S/C15H26O2/c1-10(2)11-5-7-14(3)12(9-11)15(4,17)8-6-13(14)16/h11-13,16-17H,1,5-9H2,2-4H3/t11-,12-,13-,14-,15+/m1/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@]2([C@@H](CC[C@]([C@@H]2C1)(C)O)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Oxyphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all