(1S,4R,4aR,8aR)-4-methoxy-4,7-dimethyl-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene
PubChem CID: 101603132
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 9.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 305.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,4R,4aR,8aR)-4-methoxy-4,7-dimethyl-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C16H28O |
| Prediction Swissadme | 0.0 |
| Inchi Key | AIPMVTZEIYFMRP-CAOSSQGBSA-N |
| Fcsp3 | 0.875 |
| Logs | -5.488 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.828 |
| Compound Name | (1S,4R,4aR,8aR)-4-methoxy-4,7-dimethyl-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 236.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.214 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 236.39 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6180737999999995 |
| Inchi | InChI=1S/C16H28O/c1-11(2)13-8-9-16(4,17-5)15-7-6-12(3)10-14(13)15/h10-11,13-15H,6-9H2,1-5H3/t13-,14-,15+,16+/m0/s1 |
| Smiles | CC1=C[C@H]2[C@@H](CC[C@@]([C@@H]2CC1)(C)OC)C(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Illicium Verum (Plant) Rel Props:Source_db:cmaup_ingredients