(1S,8S,9R,10S)-5'-(furan-3-yl)-10-methylspiro[2-oxatricyclo[6.3.1.04,12]dodec-4(12)-ene-9,3'-furan]-2',3-dione
PubChem CID: 101288401
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 65.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC3(CC(C4CCCC4)CC3C)C3CCCC1C23 |
| Np Classifier Class | Colensane and Clerodane diterpenoids |
| Deep Smiles | O=CO[C@@H]C=C5CCC[C@@H]6[C@][C@H]C%10)C))C=COC5=O)))ccocc5 |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Dihydrofurans |
| Scaffold Graph Node Level | OC1OC2CCC3(CC(C4CCOC4)OC3O)C3CCCC1C23 |
| Classyfire Subclass | Furanones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 690.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,8S,9R,10S)-5'-(furan-3-yl)-10-methylspiro[2-oxatricyclo[6.3.1.04,12]dodec-4(12)-ene-9,3'-furan]-2',3-dione |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H18O5 |
| Scaffold Graph Node Bond Level | O=C1OC2CCC3(C=C(c4ccoc4)OC3=O)C3CCCC1=C23 |
| Inchi Key | JBOYPUMMVUARRA-RWDUKZEUSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | isocrotocaudin |
| Esol Class | Soluble |
| Functional Groups | CC1=C(C)COC1=O, cC1=CCC(=O)O1, coc |
| Compound Name | (1S,8S,9R,10S)-5'-(furan-3-yl)-10-methylspiro[2-oxatricyclo[6.3.1.04,12]dodec-4(12)-ene-9,3'-furan]-2',3-dione |
| Exact Mass | 326.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 326.3 |
| 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/C19H18O5/c1-10-7-14-16-12(17(20)23-14)3-2-4-13(16)19(10)8-15(24-18(19)21)11-5-6-22-9-11/h5-6,8-10,13-14H,2-4,7H2,1H3/t10-,13-,14-,19+/m0/s1 |
| Smiles | C[C@H]1C[C@H]2C3=C(CCC[C@@H]3[C@@]14C=C(OC4=O)C5=COC=C5)C(=O)O2 |
| 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 Caudatus (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481; ISBN:9788185042084