(1R,4aR,6R,8aS)-1,4a-dihydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-5,6,7,8-tetrahydro-1H-naphthalen-2-one
PubChem CID: 11380163
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| Topological Polar Surface Area | 77.8 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 439.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,4aR,6R,8aS)-1,4a-dihydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-5,6,7,8-tetrahydro-1H-naphthalen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C15H24O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NYNFUJAJEKSDTJ-UEEZHKSASA-N |
| Fcsp3 | 0.8 |
| Logs | -2.571 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.061 |
| Compound Name | (1R,4aR,6R,8aS)-1,4a-dihydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-5,6,7,8-tetrahydro-1H-naphthalen-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 268.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 268.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 268.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6267885999999996 |
| Inchi | InChI=1S/C15H24O4/c1-9-7-11(16)12(17)14(4)6-5-10(13(2,3)18)8-15(9,14)19/h7,10,12,17-19H,5-6,8H2,1-4H3/t10-,12+,14+,15-/m1/s1 |
| Smiles | CC1=CC(=O)[C@@H]([C@]2([C@]1(C[C@@H](CC2)C(C)(C)O)O)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients