4-Hydroxy-2-[(3,4-methylenedioxyphenyl)tridecanoyl]cyclohexane-1,3-dione
PubChem CID: 44424849
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| Compound Synonyms | CHEMBL227266, 4-hydroxy-2-[(3,4-methylenedioxyphenyl)tridecanoyl]cyclohexane-1,3-dione |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 640.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[13-(2,3-dihydro-1-benzofuran-6-yl)tridecanoyl]-3,4-dihydroxycyclohex-2-en-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.7 |
| Molecular Formula | C27H38O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SQIGVSOPBCJZDE-UHFFFAOYSA-N |
| Fcsp3 | 0.6296296296296297 |
| Logs | -3.289 |
| Rotatable Bond Count | 14.0 |
| Logd | 4.093 |
| Compound Name | 4-Hydroxy-2-[(3,4-methylenedioxyphenyl)tridecanoyl]cyclohexane-1,3-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 442.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.272 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 442.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.385245200000001 |
| Inchi | InChI=1S/C27H38O5/c28-22(26-23(29)15-16-24(30)27(26)31)12-10-8-6-4-2-1-3-5-7-9-11-20-13-14-21-17-18-32-25(21)19-20/h13-14,19,24,30-31H,1-12,15-18H2 |
| Smiles | C1CC(=O)C(=C(C1O)O)C(=O)CCCCCCCCCCCCC2=CC3=C(CCO3)C=C2 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Peperomia Duclouxii (Plant) Rel Props:Source_db:cmaup_ingredients