Vitispirane
PubChem CID: 6450832
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| Compound Synonyms | Vitispirane, 65416-59-3, UNII-V63S23G8VK, 2,6,6-trimethyl-10-methylidene-1-oxaspiro[4.5]dec-8-ene, V63S23G8VK, DTXSID80867153, 6,9-Epoxy-3,5(13)-megastigmadiene, 2,10,10-trimethyl-6-methylidene-1-oxaspiro[4.5]dec-7-ene, 6-Methylene-2,10,10-trimethyl-1-oxaspiro(4.5)dec-7-ene, 2,10,10-TRIMETHYL-6-METHYLENE-1-OXASPIRO[4.5]DEC-7-ENE, 2,6,6-trimethyl-10-methylidene-1-oxaspiro(4.5)dec-8-ene, 2,10,10-Trimethyl-6-methylidene-1-oxaspiro(4.5)dec-7-ene, 2,10,10-TRIMETHYL-6-METHYLENE-1-OXASPIRO(4.5)DEC-7-ENE, DTXCID60815359, CHEBI:188366, 1-Oxaspiro(4.5)dec-7-ene, 2,10,10-trimethyl-6-methylene-, NS00121156, (e)-6-methylene-2,10,10-trimethyl-1-oxaspiro[4.5]dec-7-en |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCC12CCCC2 |
| Np Classifier Class | Megastigmanes |
| Deep Smiles | CCCCCO5)C=C)C=CCC6C)C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Tetrahydrofurans |
| Description | Constituent of the juice of wine grape (Vitis vinifera). Vitispirane is found in alcoholic beverages, fruits, and common grape. |
| Scaffold Graph Node Level | CC1CCCCC12CCCO2 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 288.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,6,6-trimethyl-10-methylidene-1-oxaspiro[4.5]dec-8-ene |
| Class | Tetrahydrofurans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.1 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H20O |
| Scaffold Graph Node Bond Level | C=C1C=CCCC12CCCO2 |
| Inchi Key | DUPDJVDPPBFBPL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 2,10,10-Trimethyl-6-methylidene-1-oxaspiro[4.5]dec-7-ene, 6,9-Epoxy-3,5(13)-megastigmadiene, 2,10,10-trimethyl-6-methylidene-1-oxaspiro[4,5]dec-7-ene, vitispirane, vitispiranes |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C=CC, COC |
| Compound Name | Vitispirane |
| Kingdom | Organic compounds |
| Exact Mass | 192.151 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 192.151 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 192.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H20O/c1-10-6-5-8-12(3,4)13(10)9-7-11(2)14-13/h5-6,11H,1,7-9H2,2-4H3 |
| Smiles | CC1CCC2(O1)C(=C)C=CCC2(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Tetrahydrofurans |
| Np Classifier Superclass | Apocarotenoids |
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FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:fooddb_chem_all