[2-(4,13-Dihydroxy-11-methylidene-7-oxo-8,14-dioxatetracyclo[7.6.0.01,6.02,12]pentadec-5-en-12-yl)-1-(furan-3-yl)ethyl] acetate
PubChem CID: 78385416
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CC(C)C3(CCC4CCCC4)CCCC24C1CCCC34 |
| Np Classifier Class | Colensane and Clerodane diterpenoids |
| Deep Smiles | CC=O)OCccocc5)))))CCCO)OCCC6CCO)C=C6C=O)OC9CC%15=C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Oxanes |
| Scaffold Graph Node Level | CC1CC2OC(O)C3CCCC4C1(CCC1CCOC1)COCC234 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 820.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2-(4,13-dihydroxy-11-methylidene-7-oxo-8,14-dioxatetracyclo[7.6.0.01,6.02,12]pentadec-5-en-12-yl)-1-(furan-3-yl)ethyl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H24O8 |
| Scaffold Graph Node Bond Level | C=C1CC2OC(=O)C3=CCCC4C1(CCc1ccoc1)COCC324 |
| Inchi Key | CRUGKFQBOCUEHC-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | plaunol e |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC=C1CCOC1=O, CO, COC(C)=O, COC(C)O, coc |
| Compound Name | [2-(4,13-Dihydroxy-11-methylidene-7-oxo-8,14-dioxatetracyclo[7.6.0.01,6.02,12]pentadec-5-en-12-yl)-1-(furan-3-yl)ethyl] acetate |
| Exact Mass | 416.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.147 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 416.4 |
| 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/C22H24O8/c1-11-5-18-22-10-28-20(26)21(11,8-16(29-12(2)23)13-3-4-27-9-13)17(22)7-14(24)6-15(22)19(25)30-18/h3-4,6,9,14,16-18,20,24,26H,1,5,7-8,10H2,2H3 |
| Smiles | CC(=O)OC(CC12C3CC(C=C4C3(COC1O)C(CC2=C)OC4=O)O)C5=COC=C5 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Croton Sublyratus (Plant) Rel Props:Reference:ISBN:9788185042114