(13S)-6,13-dimethyl-15,17-dioxatetracyclo[8.8.0.02,7.012,16]octadeca-1(10),2,4,6,8,12(16)-hexaene-11,18-dione
PubChem CID: 163085269
Connections displayed (default: 10).
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| Topological Polar Surface Area | 52.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 549.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (13S)-6,13-dimethyl-15,17-dioxatetracyclo[8.8.0.02,7.012,16]octadeca-1(10),2,4,6,8,12(16)-hexaene-11,18-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C18H14O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MHQNSWVXEZWTNS-SNVBAGLBSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -2.786 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.648 |
| Compound Name | (13S)-6,13-dimethyl-15,17-dioxatetracyclo[8.8.0.02,7.012,16]octadeca-1(10),2,4,6,8,12(16)-hexaene-11,18-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 294.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 294.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 294.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.2734426545454545 |
| Inchi | InChI=1S/C18H14O4/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)22-18-14(16(13)19)10(2)8-21-18/h3-7,10H,8H2,1-2H3/t10-/m1/s1 |
| Smiles | C[C@@H]1COC2=C1C(=O)C3=C(C4=CC=CC(=C4C=C3)C)C(=O)O2 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agathosma Thymifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Glycine Falcata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Picradeniopsis Pringlei (Plant) Rel Props:Source_db:cmaup_ingredients