(E)-5-[(1S,4aR,5S,8aR)-5-(dimethoxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol
PubChem CID: 162650113
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| Compound Synonyms | CHEMBL4749119 |
|---|---|
| Topological Polar Surface Area | 38.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 505.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (E)-5-[(1S,4aR,5S,8aR)-5-(dimethoxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Molecular Formula | C22H38O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XNTZCKXWOGVASS-KKIXBDIFSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -4.448 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.278 |
| Compound Name | (E)-5-[(1S,4aR,5S,8aR)-5-(dimethoxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 350.282 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.282 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 350.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.688766600000001 |
| Inchi | InChI=1S/C22H38O3/c1-16(12-15-23)8-10-18-17(2)9-11-19-21(18,3)13-7-14-22(19,4)20(24-5)25-6/h9,12,18-20,23H,7-8,10-11,13-15H2,1-6H3/b16-12+/t18-,19+,21+,22-/m0/s1 |
| Smiles | CC1=CC[C@@H]2[C@@]([C@H]1CC/C(=C/CO)/C)(CCC[C@]2(C)C(OC)OC)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Leonurus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients