[(4aR,5S,6R,8aS)-8a-(acetyloxymethyl)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate
PubChem CID: 162998921
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| Topological Polar Surface Area | 65.7 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 641.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(4aR,5S,6R,8aS)-8a-(acetyloxymethyl)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.8 |
| Molecular Formula | C24H34O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MFHNNINMNRCKKL-YLJCJYEASA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.622 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.31 |
| Compound Name | [(4aR,5S,6R,8aS)-8a-(acetyloxymethyl)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 402.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 402.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.886978406896552 |
| Inchi | InChI=1S/C24H34O5/c1-17-8-12-24(16-29-19(3)26)21(15-28-18(2)25)6-5-7-22(24)23(17,4)11-9-20-10-13-27-14-20/h6,10,13-14,17,22H,5,7-9,11-12,15-16H2,1-4H3/t17-,22-,23+,24-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC3=COC=C3)CCC=C2COC(=O)C)COC(=O)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