(1S,2R,3S,4R)-4-(3-hydroxy-3-methylpent-4-enyl)-1-methoxy-3,4,8,8-tetramethyl-1,2,3,5,6,7-hexahydronaphthalen-2-ol
PubChem CID: 72375122
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| Compound Synonyms | CHEMBL2436603 |
|---|---|
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 521.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,2R,3S,4R)-4-(3-hydroxy-3-methylpent-4-enyl)-1-methoxy-3,4,8,8-tetramethyl-1,2,3,5,6,7-hexahydronaphthalen-2-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C21H36O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MOSBXEUBWDRPSK-LJLVOHHFSA-N |
| Fcsp3 | 0.8095238095238095 |
| Logs | -4.533 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.022 |
| Compound Name | (1S,2R,3S,4R)-4-(3-hydroxy-3-methylpent-4-enyl)-1-methoxy-3,4,8,8-tetramethyl-1,2,3,5,6,7-hexahydronaphthalen-2-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 336.266 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.266 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 336.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8454992 |
| Inchi | InChI=1S/C21H36O3/c1-8-20(5,23)12-13-21(6)14(2)17(22)18(24-7)16-15(21)10-9-11-19(16,3)4/h8,14,17-18,22-23H,1,9-13H2,2-7H3/t14-,17-,18+,20?,21-/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@H](C2=C([C@]1(C)CCC(C)(C=C)O)CCCC2(C)C)OC)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitex Rotundifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all