(2S,6S,7R)-2,6-dimethyl-11-oxo-13-oxatetracyclo[8.8.0.02,7.012,16]octadeca-1(10),12(16),14-triene-6-carboxylic acid
PubChem CID: 20056040
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| Topological Polar Surface Area | 67.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 621.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S,6S,7R)-2,6-dimethyl-11-oxo-13-oxatetracyclo[8.8.0.02,7.012,16]octadeca-1(10),12(16),14-triene-6-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C20H24O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LNCVWXIEKBWIDP-YSGRDPCXSA-N |
| Fcsp3 | 0.6 |
| Logs | -4.313 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.161 |
| Compound Name | (2S,6S,7R)-2,6-dimethyl-11-oxo-13-oxatetracyclo[8.8.0.02,7.012,16]octadeca-1(10),12(16),14-triene-6-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 328.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 328.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.496896266666667 |
| Inchi | InChI=1S/C20H24O4/c1-19-9-3-10-20(2,18(22)23)15(19)7-5-13-14(19)6-4-12-8-11-24-17(12)16(13)21/h8,11,15H,3-7,9-10H2,1-2H3,(H,22,23)/t15-,19-,20+/m1/s1 |
| Smiles | C[C@]12CCC[C@]([C@@H]1CCC3=C2CCC4=C(C3=O)OC=C4)(C)C(=O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Inula Japonica (Plant) Rel Props:Source_db:cmaup_ingredients