(1R,4aR,5S,6R,8aR)-5-[2-(furan-3-yl)-2-oxoethyl]-1-hydroxy-1,5,6,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-one
PubChem CID: 14109739
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| Topological Polar Surface Area | 67.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 544.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,4aR,5S,6R,8aR)-5-[2-(furan-3-yl)-2-oxoethyl]-1-hydroxy-1,5,6,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C20H28O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CBHDHTBGWBZUQE-NLMIBYRWSA-N |
| Fcsp3 | 0.7 |
| Logs | -4.138 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.371 |
| Compound Name | (1R,4aR,5S,6R,8aR)-5-[2-(furan-3-yl)-2-oxoethyl]-1-hydroxy-1,5,6,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 332.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 332.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.797694666666667 |
| Inchi | InChI=1S/C20H28O4/c1-13-7-9-19(3)16(5-6-17(22)20(19,4)23)18(13,2)11-15(21)14-8-10-24-12-14/h8,10,12-13,16,23H,5-7,9,11H2,1-4H3/t13-,16-,18+,19-,20+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC(=O)C3=COC=C3)CCC(=O)[C@]2(C)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Aurea (Plant) Rel Props:Source_db:cmaup_ingredients