methyl (4aS,5S,6R,8aR)-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
PubChem CID: 162948089
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 39.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | QDSWHJNTSPBQME-KYPFXXDHSA-N |
| Fcsp3 | 0.6666666666666666 |
| Rotatable Bond Count | 5.0 |
| Heavy Atom Count | 24.0 |
| Compound Name | methyl (4aS,5S,6R,8aR)-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 330.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.219 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 511.0 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 330.5 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (4aS,5S,6R,8aR)-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -5.461568266666667 |
| Inchi | InChI=1S/C21H30O3/c1-15-8-11-21(3)17(19(22)23-4)6-5-7-18(21)20(15,2)12-9-16-10-13-24-14-16/h6,10,13-15,18H,5,7-9,11-12H2,1-4H3/t15-,18+,20+,21+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@H]([C@@]1(C)CCC3=COC=C3)CCC=C2C(=O)OC)C |
| Xlogp | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C21H30O3 |
- 1. Outgoing r'ship
FOUND_INto/from Aster Altaicus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cassia Roxburghii (Plant) Rel Props:Source_db:cmaup_ingredients