Juvocimene II
PubChem CID: 6440533
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| Compound Synonyms | Juvocimene II, 75539-63-8, 92Y0DPG41W, 3-[(1E,5E)-1-(4-methoxyphenyl)-6-methylocta-1,5,7-trien-4-yl]-2,2-dimethyloxirane, Oxirane, 3-(1-(3-(4-methoxyphenyl)-2-propenyl)-3-methyl-2,4-pentadienyl)-2,2-dimethyl-, 3-((1E,5E)-1-(4-methoxyphenyl)-6-methylocta-1,5,7-trien-4-yl)-2,2-dimethyloxirane, UNII-92Y0DPG41W, Oxirane, 3-[1-[3-(4-methoxyphenyl)-2-propenyl]-3-methyl-2,4-pentadienyl]-2,2-dimethyl-, AKOS040752213, HY-121973, Q27271533 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 21.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CCCCC2CC2)CC1 |
| Deep Smiles | C=C/C=C/CCOC3C)C))))C/C=C/cccccc6))OC)))))))))))/C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Phenol ethers |
| Scaffold Graph Node Level | C1CCC(CCCCC2CO2)CC1 |
| Classyfire Subclass | Anisoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 425.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[(1E,5E)-1-(4-methoxyphenyl)-6-methylocta-1,5,7-trien-4-yl]-2,2-dimethyloxirane |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 5.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H26O2 |
| Scaffold Graph Node Bond Level | C(=Cc1ccccc1)CCC1CO1 |
| Inchi Key | JVHUDTINIJAQHA-BTOGOYLPSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | juvocimene ii |
| Esol Class | Moderately soluble |
| Functional Groups | C=C/C(C)=C/C, CC1OC1(C)C, c/C=C/C, cOC |
| Compound Name | Juvocimene II |
| Exact Mass | 298.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 298.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 298.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H26O2/c1-6-15(2)14-17(19-20(3,4)22-19)9-7-8-16-10-12-18(21-5)13-11-16/h6-8,10-14,17,19H,1,9H2,2-5H3/b8-7+,15-14+ |
| Smiles | C/C(=C\C(C/C=C/C1=CC=C(C=C1)OC)C2C(O2)(C)C)/C=C |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Ocimum Basilicum (Plant) Rel Props:Reference:ISBN:9788172361792; ISBN:9788185042138