(3R,4aR,8aS)-3-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde
PubChem CID: 162991244
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| Topological Polar Surface Area | 37.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 330.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3R,4aR,8aS)-3-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C14H22O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WJDOMTAMQVNRCX-BZPMIXESSA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -3.272 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.671 |
| Compound Name | (3R,4aR,8aS)-3-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde |
| Prediction Hob Swissadme | 1.0 |
| 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 | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3826336 |
| Inchi | InChI=1S/C14H22O2/c1-13(2)5-4-6-14(3)8-10(9-15)11(16)7-12(13)14/h8-9,11-12,16H,4-7H2,1-3H3/t11-,12-,14+/m1/s1 |
| Smiles | C[C@@]12CCCC([C@H]1C[C@H](C(=C2)C=O)O)(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Persicaria Hydropiper (Plant) Rel Props:Source_db:cmaup_ingredients