(4aS,5S,8S,8aR)-5-hydroxy-3,8-dimethyl-5-propan-2-yl-4a,7,8,8a-tetrahydro-1H-naphthalene-2,6-dione
PubChem CID: 162987868
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| Topological Polar Surface Area | 54.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 421.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4aS,5S,8S,8aR)-5-hydroxy-3,8-dimethyl-5-propan-2-yl-4a,7,8,8a-tetrahydro-1H-naphthalene-2,6-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C15H22O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SAZXHDLQQODFPM-NFOTXUCKSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -3.095 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.482 |
| Compound Name | (4aS,5S,8S,8aR)-5-hydroxy-3,8-dimethyl-5-propan-2-yl-4a,7,8,8a-tetrahydro-1H-naphthalene-2,6-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4663956 |
| Inchi | InChI=1S/C15H22O3/c1-8(2)15(18)12-5-10(4)13(16)7-11(12)9(3)6-14(15)17/h5,8-9,11-12,18H,6-7H2,1-4H3/t9-,11+,12+,15-/m0/s1 |
| Smiles | C[C@H]1CC(=O)[C@@]([C@H]2[C@@H]1CC(=O)C(=C2)C)(C(C)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Croton Tiglium (Plant) Rel Props:Source_db:cmaup_ingredients