(4S,6Z)-1,7-dimethyl-4-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-5-one
PubChem CID: 101652306
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCC2CC2CCC1 |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | C/C=C/C=O)[C@@H]CCCCCC%10))O3))C))))CC)C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCCCC2OC2CCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 343.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4S,6Z)-1,7-dimethyl-4-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-5-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O2 |
| Scaffold Graph Node Bond Level | O=C1C=CCCC2OC2CCC1 |
| Inchi Key | NQZPAWDCWXLOCT-QHFOCBFCSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | epoxisoacoragermacrone, epoxyisoacoragermacrone |
| Esol Class | Soluble |
| Functional Groups | C/C(C)=CC(C)=O, CC1OC1(C)C |
| Compound Name | (4S,6Z)-1,7-dimethyl-4-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-5-one |
| Exact Mass | 236.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 236.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24O2/c1-10(2)12-7-8-15(4)14(17-15)6-5-11(3)9-13(12)16/h9-10,12,14H,5-8H2,1-4H3/b11-9-/t12-,14?,15?/m0/s1 |
| Smiles | C/C/1=C/C(=O)[C@@H](CCC2(C(O2)CC1)C)C(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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