[(1S,4aR,8aS)-4,7-dimethyl-1-propan-2-yl-4a,5,6,8a-tetrahydro-2H-naphthalen-1-yl] acetate
PubChem CID: 23425438
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 431.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1S,4aR,8aS)-4,7-dimethyl-1-propan-2-yl-4a,5,6,8a-tetrahydro-2H-naphthalen-1-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C17H26O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WHKQUVQJVJEGRK-ULQDDVLXSA-N |
| Fcsp3 | 0.7058823529411765 |
| Logs | -4.716 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.591 |
| Compound Name | [(1S,4aR,8aS)-4,7-dimethyl-1-propan-2-yl-4a,5,6,8a-tetrahydro-2H-naphthalen-1-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 262.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 262.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5368366 |
| Inchi | InChI=1S/C17H26O2/c1-11(2)17(19-14(5)18)9-8-13(4)15-7-6-12(3)10-16(15)17/h8,10-11,15-16H,6-7,9H2,1-5H3/t15-,16-,17-/m0/s1 |
| Smiles | CC1=C[C@H]2[C@@H](CC1)C(=CC[C@@]2(C(C)C)OC(=O)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ephedra Gerardiana (Plant) Rel Props:Source_db:cmaup_ingredients