(1'R,3R,3'S,4'R,5'R,7'R)-5'-hydroxy-4',5,6-trimethoxy-8'-methylspiro[2-benzofuran-3,6'-2-oxa-8-azatricyclo[5.3.0.01,3]decane]-1-one
PubChem CID: 101928118
Connections displayed (default: 10).
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| Topological Polar Surface Area | 90.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 646.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1'R,3R,3'S,4'R,5'R,7'R)-5'-hydroxy-4',5,6-trimethoxy-8'-methylspiro[2-benzofuran-3,6'-2-oxa-8-azatricyclo[5.3.0.01,3]decane]-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.0 |
| Molecular Formula | C19H23NO7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ICRGIRKQLKQVJZ-ZOLWUENMSA-N |
| Fcsp3 | 0.631578947368421 |
| Logs | -0.515 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.471 |
| Compound Name | (1'R,3R,3'S,4'R,5'R,7'R)-5'-hydroxy-4',5,6-trimethoxy-8'-methylspiro[2-benzofuran-3,6'-2-oxa-8-azatricyclo[5.3.0.01,3]decane]-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 377.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 377.147 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 377.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1651810444444446 |
| Inchi | InChI=1S/C19H23NO7/c1-20-6-5-18-15(26-18)13(25-4)14(21)19(17(18)20)10-8-12(24-3)11(23-2)7-9(10)16(22)27-19/h7-8,13-15,17,21H,5-6H2,1-4H3/t13-,14-,15+,17-,18+,19+/m1/s1 |
| Smiles | CN1CC[C@@]23[C@@H]1[C@@]4([C@@H]([C@H]([C@@H]2O3)OC)O)C5=CC(=C(C=C5C(=O)O4)OC)OC |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aralia Subcapitata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pittosporum Eugenioides (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pteroxygonum Giraldii (Plant) Rel Props:Source_db:cmaup_ingredients