(4aS,5Z,8S,8aR)-5-(1-hydroxypropan-2-ylidene)-3,8-dimethyl-4a,7,8,8a-tetrahydro-1H-naphthalene-2,6-dione
PubChem CID: 162852925
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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 | 456.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4aS,5Z,8S,8aR)-5-(1-hydroxypropan-2-ylidene)-3,8-dimethyl-4a,7,8,8a-tetrahydro-1H-naphthalene-2,6-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C15H20O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TYBMHGBQRJQXQU-KZKSEWEJSA-N |
| Fcsp3 | 0.6 |
| Logs | -2.711 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.613 |
| Compound Name | (4aS,5Z,8S,8aR)-5-(1-hydroxypropan-2-ylidene)-3,8-dimethyl-4a,7,8,8a-tetrahydro-1H-naphthalene-2,6-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 248.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 248.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.2270963999999998 |
| Inchi | InChI=1S/C15H20O3/c1-8-5-14(18)15(10(3)7-16)12-4-9(2)13(17)6-11(8)12/h4,8,11-12,16H,5-7H2,1-3H3/b15-10-/t8-,11+,12+/m0/s1 |
| Smiles | C[C@H]1CC(=O)/C(=C(/C)\CO)/[C@H]2[C@@H]1CC(=O)C(=C2)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Croton Tiglium (Plant) Rel Props:Source_db:cmaup_ingredients