1,6-Dioxaspiro[4,4]nona-2,8-diene, 7-(2,4)-hexadiynylidene
PubChem CID: 5352483
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| Compound Synonyms | MDHFLFFAHKTMIR-UAJIGUHOSA-N, 1,6-Dioxaspiro[4,4]nona-2,8-diene, 7-(2,4)-hexadiynylidene, 1,6-Dioxaspiro[4,4]nona-2,8-diene,7[2,4]hexadiynylidene |
|---|---|
| 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 | CC1CCC2(CCCC2)C1 |
| Np Classifier Class | 2-pyrone derivatives |
| Deep Smiles | C/C=C/C=C/C=C/C=CCO/5)CC=CO5 |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | CC1CCC2(CCCO2)O1 |
| Classyfire Subclass | Ethers |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 372.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2Z)-2-[(2E,4E)-hexa-2,4-dienylidene]-1,6-dioxaspiro[4.4]nona-3,7-diene |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H14O2 |
| Scaffold Graph Node Bond Level | C=C1C=CC2(CC=CO2)O1 |
| Inchi Key | MDHFLFFAHKTMIR-UAJIGUHOSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 1,6-dioxaspiro[4,4]nona-2,8-diene,7[2,4]hexadiynylidene |
| Esol Class | Soluble |
| Functional Groups | C/C=C/C=C/C=C1/C=CC2(CC=CO2)O1 |
| Compound Name | 1,6-Dioxaspiro[4,4]nona-2,8-diene, 7-(2,4)-hexadiynylidene |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 3.0 |
| 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/h2-8,10-11H,9H2,1H3/b3-2+,5-4+,12-7- |
| Smiles | C/C=C/C=C/C=C\1/C=CC2(O1)CC=CO2 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 3.0 |
| Egan Rule | True |
| Np Classifier Superclass | Cyclic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Glebionis Coronaria (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1285