(3,8-Dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-12-yl) acetate
PubChem CID: 14081915
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 91.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CC3CC3CCC3CC(CC3C)C2C1 |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | CC=O)OCCCOC3C)CCCCC=C%11C=O)O5)))))CC)C=O)O5 |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | OC1CC2C(CC3OC3CCC3CC2OC3O)O1 |
| Classyfire Subclass | Tricarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 653.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-12-yl) acetate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H20O7 |
| Scaffold Graph Node Bond Level | O=C1CC2C3C=C(CCC4OC4CC2O1)C(=O)O3 |
| Inchi Key | ALQWQVLQHXAWBI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | dihydroscandenolide |
| Esol Class | Soluble |
| Functional Groups | CC1=CCOC1=O, CC1OC1(C)C, COC(C)=O |
| Compound Name | (3,8-Dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-12-yl) acetate |
| Exact Mass | 336.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 336.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H20O7/c1-7-14-11-4-9(16(20)22-11)10(21-8(2)18)5-13-17(3,24-13)6-12(14)23-15(7)19/h4,7,10-14H,5-6H2,1-3H3 |
| Smiles | CC1C2C(CC3(C(O3)CC(C4=CC2OC4=O)OC(=O)C)C)OC1=O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Mikania Cordata (Plant) Rel Props:Reference:ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Mikania Scandens (Plant) Rel Props:Reference:ISBN:9788185042084; ISBN:9788185042138