[(4aR,5S,6R,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate
PubChem CID: 162842277
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| Topological Polar Surface Area | 52.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 647.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(4aR,5S,6R,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.9 |
| Molecular Formula | C22H32O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HDXWELYONRXJIT-VVBCARDSSA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -4.494 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.905 |
| Compound Name | [(4aR,5S,6R,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 360.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 360.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.740862800000001 |
| Inchi | InChI=1S/C22H32O4/c1-15-8-11-22(4)18(14-26-16(2)23)6-5-7-19(22)21(15,3)12-9-17-10-13-25-20(17)24/h6,10,15,19H,5,7-9,11-14H2,1-4H3/t15-,19-,21+,22+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC3=CCOC3=O)CCC=C2COC(=O)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Menispermum Canadense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Petasites Kablikianus (Plant) Rel Props:Source_db:cmaup_ingredients