(4aR,5R,6R,8aS)-5,6-dihydroxy-5,8a-dimethyl-3-propan-2-ylidene-1,4,4a,6,7,8-hexahydronaphthalen-2-one
PubChem CID: 162932897
Connections displayed (default: 10).
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| Topological Polar Surface Area | 57.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 408.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4aR,5R,6R,8aS)-5,6-dihydroxy-5,8a-dimethyl-3-propan-2-ylidene-1,4,4a,6,7,8-hexahydronaphthalen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C15H24O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JYWBCQDZTOFWOI-APIJFGDWSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.506 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.392 |
| Compound Name | (4aR,5R,6R,8aS)-5,6-dihydroxy-5,8a-dimethyl-3-propan-2-ylidene-1,4,4a,6,7,8-hexahydronaphthalen-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 252.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 252.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5448948 |
| Inchi | InChI=1S/C15H24O3/c1-9(2)10-7-12-14(3,8-11(10)16)6-5-13(17)15(12,4)18/h12-13,17-18H,5-8H2,1-4H3/t12-,13-,14+,15-/m1/s1 |
| Smiles | CC(=C1C[C@@H]2[C@@](CC[C@H]([C@]2(C)O)O)(CC1=O)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polygala Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients