(3R,3aS,6Z,9aS)-3,6,9,9-tetramethyl-2,3,4,5,8,9a-hexahydro-1H-cyclopenta[8]annulen-3a-ol
PubChem CID: 14262751
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| Topological Polar Surface Area | 20.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 303.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3R,3aS,6Z,9aS)-3,6,9,9-tetramethyl-2,3,4,5,8,9a-hexahydro-1H-cyclopenta[8]annulen-3a-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C15H26O |
| Prediction Swissadme | 0.0 |
| Inchi Key | YNNJFMVUKVSHRB-GVGGZLBUSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.304 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.75 |
| Compound Name | (3R,3aS,6Z,9aS)-3,6,9,9-tetramethyl-2,3,4,5,8,9a-hexahydro-1H-cyclopenta[8]annulen-3a-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 222.198 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.198 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 222.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.4741063999999993 |
| Inchi | InChI=1S/C15H26O/c1-11-7-9-14(3,4)13-6-5-12(2)15(13,16)10-8-11/h7,12-13,16H,5-6,8-10H2,1-4H3/b11-7-/t12-,13+,15+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@H]2[C@@]1(CC/C(=C\CC2(C)C)/C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients