dimethyl (1R,2R)-1,2-dimethoxy-3-methyl-8-oxocyclobuta[b]quinoline-1,2-dicarboxylate
PubChem CID: 163016422
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| Topological Polar Surface Area | 91.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 687.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | dimethyl (1R,2R)-1,2-dimethoxy-3-methyl-8-oxocyclobuta[b]quinoline-1,2-dicarboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C18H19NO7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VRTPGCAOUWXXHQ-ROUUACIJSA-N |
| Fcsp3 | 0.3888888888888889 |
| Logs | -3.901 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.443 |
| Compound Name | dimethyl (1R,2R)-1,2-dimethoxy-3-methyl-8-oxocyclobuta[b]quinoline-1,2-dicarboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 361.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 361.116 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 361.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C18H19NO7/c1-19-11-9-7-6-8-10(11)13(20)12-14(19)18(26-5,16(22)24-3)17(12,25-4)15(21)23-2/h6-9H,1-5H3/t17-,18-/m0/s1 |
| Smiles | CN1C2=CC=CC=C2C(=O)C3=C1[C@@]([C@]3(C(=O)OC)OC)(C(=O)OC)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cephalotaxus Mannii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Galium Aparine (Plant) Rel Props:Source_db:cmaup_ingredients