trimethyl (1R,2R,4aS,8aR)-1-[2-(furan-3-yl)ethyl]-2-methyl-2,3,4,8a-tetrahydronaphthalene-1,4a,5-tricarboxylate
PubChem CID: 5316139
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| Topological Polar Surface Area | 92.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 755.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | trimethyl (1R,2R,4aS,8aR)-1-[2-(furan-3-yl)ethyl]-2-methyl-2,3,4,8a-tetrahydronaphthalene-1,4a,5-tricarboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C23H28O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RFGAHIFUDFGCDK-ZIFPLYCDSA-N |
| Fcsp3 | 0.5217391304347826 |
| Logs | -5.797 |
| Rotatable Bond Count | 9.0 |
| Logd | 5.475 |
| Compound Name | trimethyl (1R,2R,4aS,8aR)-1-[2-(furan-3-yl)ethyl]-2-methyl-2,3,4,8a-tetrahydronaphthalene-1,4a,5-tricarboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 416.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 416.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.1186473333333335 |
| Inchi | InChI=1S/C23H28O7/c1-15-8-11-23(21(26)29-4)17(19(24)27-2)6-5-7-18(23)22(15,20(25)28-3)12-9-16-10-13-30-14-16/h5-7,10,13-15,18H,8-9,11-12H2,1-4H3/t15-,18-,22-,23-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@@H]([C@]1(CCC3=COC=C3)C(=O)OC)C=CC=C2C(=O)OC)C(=O)OC |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Croton Zambesicus (Plant) Rel Props:Source_db:cmaup_ingredients