1,4,7,10,13,16,19-Heptaoxacyclohenicosan-2-one
PubChem CID: 542235
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| Compound Synonyms | 1,4,7,10,13,16,19-Heptaoxacycloheneicosan-2-one, 83410-52-0, 1,4,7,10,13,16,19-Heptaoxacyclohenicosan-2-one, 1,4,7,10,13,16,19-Heptaoxa-2-cycloheneicosanone, DGVHGZVCNAAERG-UHFFFAOYSA-N, G83095, 1,4,7,10,13,16,19-heptaoxa-2-cyclo-heneicosanone, 1,4,7,10,13,16,19-Heptaoxacyclohenicosan-2-one # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 81.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCCCCCCCCCCCCCCCCCC1 |
| Deep Smiles | O=COCCOCCOCCOCCOCCOCCOC%21 |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Macrolides and analogues |
| Scaffold Graph Node Level | OC1COCCOCCOCCOCCOCCOCCO1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 261.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,4,7,10,13,16,19-heptaoxacyclohenicosan-2-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -1.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H26O8 |
| Scaffold Graph Node Bond Level | O=C1COCCOCCOCCOCCOCCOCCO1 |
| Inchi Key | DGVHGZVCNAAERG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 1,4,7,10,13,16, 19-heptaoxa-2-cycloheeicosane, 1,4,7,10,13,16, 19-heptaoxa-2-cycloheneicosane |
| Esol Class | Very soluble |
| Functional Groups | COC, COC(C)=O |
| Compound Name | 1,4,7,10,13,16,19-Heptaoxacyclohenicosan-2-one |
| Exact Mass | 322.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 322.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H26O8/c15-14-13-21-10-9-19-6-5-17-2-1-16-3-4-18-7-8-20-11-12-22-14/h1-13H2 |
| Smiles | C1COCCOCCOCC(=O)OCCOCCOCCO1 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Napus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10662616