(1R,3R,5R,6S,8aR)-4,8a-dimethyl-6-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalene-1,3,5-triol
PubChem CID: 10244059
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| Compound Synonyms | CHEMBL470497 |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 361.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,3R,5R,6S,8aR)-4,8a-dimethyl-6-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalene-1,3,5-triol |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C15H26O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OTHADBQYFUYGBF-PRSHDEELSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -2.694 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.685 |
| Compound Name | (1R,3R,5R,6S,8aR)-4,8a-dimethyl-6-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalene-1,3,5-triol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 254.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 254.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 254.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.006294 |
| Inchi | InChI=1S/C15H26O3/c1-8(2)10-5-6-15(4)12(17)7-11(16)9(3)13(15)14(10)18/h8,10-12,14,16-18H,5-7H2,1-4H3/t10-,11+,12+,14+,15-/m0/s1 |
| Smiles | CC1=C2[C@@H]([C@@H](CC[C@]2([C@@H](C[C@H]1O)O)C)C(C)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Monosperma (Plant) Rel Props:Source_db:cmaup_ingredients