[(8S)-3,8-dimethyl-14-oxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadeca-2(6),3,13(16)-trien-7-yl] acetate
PubChem CID: 133562504
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 78.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CC1CCC1CC1CC1CCCC21 |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | CC=O)OCcoccc5COC=O)C=C5)CCC[C@]%14C)O3))))))))))C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Dihydrofurans |
| Scaffold Graph Node Level | OC1OC2CC1CCC1OC1CC1OCCC12 |
| Classyfire Subclass | Furanones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 584.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(8S)-3,8-dimethyl-14-oxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadeca-2(6),3,13(16)-trien-7-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H18O6 |
| Scaffold Graph Node Bond Level | O=C1OC2C=C1CCC1OC1Cc1occc12 |
| Inchi Key | YLGLAOLTWCNDOX-ZRXXRODJSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | zeylanicine |
| Esol Class | Soluble |
| Functional Groups | CC1=CCOC1=O, CC1O[C@@]1(C)C, COC(C)=O, coc |
| Compound Name | [(8S)-3,8-dimethyl-14-oxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadeca-2(6),3,13(16)-trien-7-yl] acetate |
| Exact Mass | 318.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 318.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H18O6/c1-8-7-20-14-13(8)11-6-10(16(19)22-11)4-5-12-17(3,23-12)15(14)21-9(2)18/h6-7,11-12,15H,4-5H2,1-3H3/t11?,12?,15?,17-/m0/s1 |
| Smiles | CC1=COC2=C1C3C=C(CCC4[C@@](C2OC(=O)C)(O4)C)C(=O)O3 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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FOUND_INto/from Cinnamomum Cassia (Plant) Rel Props:Reference:ISBN:9770972795006