(1S,3S,7Z,10R)-3,7,17,17-tetramethyl-15-oxatricyclo[8.5.2.013,16]heptadeca-7,13(16)-diene-5,14-dione
PubChem CID: 163017406
Connections displayed (default: 10).
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| Topological Polar Surface Area | 43.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 594.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,3S,7Z,10R)-3,7,17,17-tetramethyl-15-oxatricyclo[8.5.2.013,16]heptadeca-7,13(16)-diene-5,14-dione |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Is Pains | False |
| Molecular Formula | C20H28O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WRQUVVQKPFKTHV-KBRINNNTSA-N |
| Fcsp3 | 0.7 |
| Rotatable Bond Count | 0.0 |
| Compound Name | (1S,3S,7Z,10R)-3,7,17,17-tetramethyl-15-oxatricyclo[8.5.2.013,16]heptadeca-7,13(16)-diene-5,14-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 316.204 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 316.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 316.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.9376342000000006 |
| Inchi | InChI=1S/C20H28O3/c1-12-5-6-14-7-8-16-18(20(14,3)4)17(23-19(16)22)11-13(2)10-15(21)9-12/h5,13-14,17H,6-11H2,1-4H3/b12-5-/t13-,14+,17+/m1/s1 |
| Smiles | C[C@H]1C[C@H]2C3=C(CC[C@@H](C3(C)C)C/C=C(\CC(=O)C1)/C)C(=O)O2 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Balanophora Indica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Picris Kamtschatica (Plant) Rel Props:Source_db:cmaup_ingredients