Tonghaosu, (Z)-
PubChem CID: 5352494
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| Compound Synonyms | (Z)-Tonghaosu, Tonghaosu, (Z)-, cis-en Yne-dicycloether, 4575-53-5, cis-Tonghaosu, UNII-07I4HKZ4B8, 07I4HKZ4B8, 1,6-Dioxaspiro(4.4)non-3-ene, 2-(2,4-hexadiynylidene)-, (2Z)-, (Z)-2-(2,4-HEXADIYNYLIDENE)-1,6-DIOXASPIRO(4.4)NON-3-ENE, cis-En-yn-dicycloether, cis-ene-yne-Dicycloether, (Z)-ene-yne-Dicycloether, SCHEMBL3660562, (2Z)-2-(HEXA-2,4-DIYN-1-YLIDENE)-1,6-DIOXASPIRO[4.4]NON-3-ENE, WTRXKCNFPMTAJV-GHXNOFRVSA-N, (2Z)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-ene, HY-N12732, FS-10562, CS-1048298, G89184, EN300-21996782, Q27236314, 2-(2,4-hexadiyliden)-1,6-dioxaspiro[4,4] non-3-ene, CIS-EN-YN-DICYCLOETHER (CONSTITUENT OF CHAMOMILE), CIS-EN-YN-DICYCLOETHER (CONSTITUENT OF CHAMOMILE) [DSC], (Z)-2-(Hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.4]non-3-ene, (2Z)-2-(2,4-HEXADIYNYLIDENE)-1,6-DIOXASPIRO(4,4)NON-3-ENE |
|---|---|
| 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 | Hydrocarbons |
| Deep Smiles | CC#CC#C/C=C/C=CCO/5)CCCO5 |
| 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 | 444.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2Z)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-ene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H12O2 |
| Scaffold Graph Node Bond Level | C=C1C=CC2(CCCO2)O1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WTRXKCNFPMTAJV-GHXNOFRVSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3846153846153846 |
| Logs | -3.43 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.639 |
| Synonyms | cis-ene-ynedicycloether, cis-tonghaosu |
| Esol Class | Soluble |
| Functional Groups | CC#CC#C/C=C1/C=CC(C)(OC)O1 |
| Compound Name | Tonghaosu, (Z)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 200.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 200.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 200.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.6627693999999993 |
| Inchi | InChI=1S/C13H12O2/c1-2-3-4-5-7-12-8-10-13(15-12)9-6-11-14-13/h7-8,10H,6,9,11H2,1H3/b12-7- |
| Smiles | CC#CC#C/C=C\1/C=CC2(O1)CCCO2 |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Chrysanthemum Morifolium (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Glebionis Coronaria (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1285 - 4. Outgoing r'ship
FOUND_INto/from Matricaria Chamomilla (Plant) Rel Props:Reference:ISBN:9788172361792