Spiro-ether
PubChem CID: 91753435
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| Compound Synonyms | Spiro-ether, NJLYCNZOTQCQMC-UHFFFAOYSA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 18.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2(C1)CCCC2 |
| Np Classifier Class | Hydrocarbons |
| Deep Smiles | CC#CC#CCCC=CCO5)CCCO5 |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1COC2(C1)CCCO2 |
| Classyfire Subclass | Ethers |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 395.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-hexa-2,4-diynyl-1,6-dioxaspiro[4.4]non-3-ene |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H14O2 |
| Scaffold Graph Node Bond Level | C1=CC2(CCCO2)OC1 |
| Inchi Key | NJLYCNZOTQCQMC-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | chamomilla ester i and ii (spiroethers) |
| Esol Class | Soluble |
| Functional Groups | CC#CC#CC, COC1(C)C=CCO1 |
| Compound Name | Spiro-ether |
| Exact Mass | 202.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 202.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 202.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H14O2/c1-2-3-4-5-7-12-8-10-13(15-12)9-6-11-14-13/h8,10,12H,6-7,9,11H2,1H3 |
| Smiles | CC#CC#CCC1C=CC2(O1)CCCO2 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Matricaria Chamomilla (Plant) Rel Props:Reference:ISBN:9788172361792