(2S,6S,7S)-2,6-dimethyl-14-oxo-13-oxatetracyclo[8.8.0.02,7.012,16]octadeca-1(10),11,15-triene-6-carboxylic acid
PubChem CID: 162990963
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| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 726.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S,6S,7S)-2,6-dimethyl-14-oxo-13-oxatetracyclo[8.8.0.02,7.012,16]octadeca-1(10),11,15-triene-6-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C20H24O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BNJWIAKPZPKUQY-DBVUQKKJSA-N |
| Fcsp3 | 0.6 |
| Logs | -3.214 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.365 |
| Compound Name | (2S,6S,7S)-2,6-dimethyl-14-oxo-13-oxatetracyclo[8.8.0.02,7.012,16]octadeca-1(10),11,15-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 | -3.7379296 |
| Inchi | InChI=1S/C20H24O4/c1-19-8-3-9-20(2,18(22)23)16(19)7-5-12-10-15-13(4-6-14(12)19)11-17(21)24-15/h10-11,16H,3-9H2,1-2H3,(H,22,23)/t16-,19+,20-/m0/s1 |
| Smiles | C[C@]12CCC[C@]([C@H]1CCC3=C2CCC4=CC(=O)OC4=C3)(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