7-Oxabicyclo[4.1.0]heptane, 2,2,6-trimethyl-1-(3-methyl-1,3-butadienyl)-5-methylene-
PubChem CID: 5363734
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| Compound Synonyms | NBAVJXUTIGWFOQ-JXMROGBWSA-N, 7-Oxabicyclo[4.1.0]heptane, 2,2,6-trimethyl-1-(3-methyl-1,3-butadienyl)-5-methylene-, 2,2,6-Trimethyl-1-[(1E)-3-methyl-1,3-butadienyl]-5-methylene-7-oxabicyclo[4.1.0]heptane # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 12.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CC12 |
| Np Classifier Class | Apocarotenoids (β-), Cyclofarnesane sesquiterpenoids |
| Deep Smiles | CC=C)/C=C/COC3C)C=C)CCC7C)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Oxepanes |
| Scaffold Graph Node Level | CC1CCCC2OC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 388.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,2,6-trimethyl-1-[(1E)-3-methylbuta-1,3-dienyl]-5-methylidene-7-oxabicyclo[4.1.0]heptane |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H22O |
| Scaffold Graph Node Bond Level | C=C1CCCC2OC12 |
| Inchi Key | NBAVJXUTIGWFOQ-JXMROGBWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 2,2,6-trimethyl-1-(3-methyl-1,3-butadienyl)-5-methylene-7-oxabicyclo[4.1.0]heptane |
| Esol Class | Soluble |
| Functional Groups | C=C(C)/C=C/C1(C)OC1(C)C(=C)C |
| Compound Name | 7-Oxabicyclo[4.1.0]heptane, 2,2,6-trimethyl-1-(3-methyl-1,3-butadienyl)-5-methylene- |
| Exact Mass | 218.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 218.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H22O/c1-11(2)7-10-15-13(4,5)9-8-12(3)14(15,6)16-15/h7,10H,1,3,8-9H2,2,4-6H3/b10-7+ |
| Smiles | CC(=C)/C=C/C12C(CCC(=C)C1(O2)C)(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Apocarotenoids, Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Reference:https://doi.org/10.5935/0103-5053.20130263