[(4aR,5S,6R,8aR)-5-[2-[(2R)-2-methoxy-5-oxo-2H-furan-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate
PubChem CID: 162910479
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| Topological Polar Surface Area | 61.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 693.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(4aR,5S,6R,8aR)-5-[2-[(2R)-2-methoxy-5-oxo-2H-furan-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C23H34O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LGFVSRTUAYWYEN-CDBUUZQWSA-N |
| Fcsp3 | 0.7391304347826086 |
| Logs | -4.547 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.018 |
| Compound Name | [(4aR,5S,6R,8aR)-5-[2-[(2R)-2-methoxy-5-oxo-2H-furan-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 390.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 390.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.564924000000001 |
| Inchi | InChI=1S/C23H34O5/c1-15-9-11-23(4)18(14-27-16(2)24)7-6-8-19(23)22(15,3)12-10-17-13-20(25)28-21(17)26-5/h7,13,15,19,21H,6,8-12,14H2,1-5H3/t15-,19-,21-,22+,23+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC3=CC(=O)O[C@H]3OC)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