(1R,5'S,6S,8S,9S,12R)-5'-(furan-3-yl)-6-hydroxy-12-(hydroxymethyl)-10-methylidenespiro[2-oxatricyclo[6.3.1.04,12]dodec-4-ene-9,3'-oxolane]-2',3-dione
PubChem CID: 5320635
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 106.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CC(C)C3(CC(C4CCCC4)CC3C)C3CCCC1C23 |
| Np Classifier Class | Colensane and Clerodane diterpenoids |
| Deep Smiles | OC[C@][C@@H]OC=O)C5=C[C@H]C[C@@H]9[C@]C=C)C%11))C[C@H]OC5=O)))ccocc5))))))))))O |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Lactones |
| Scaffold Graph Node Level | CC1CC2OC(O)C3CCCC(C23)C12CC(C1CCOC1)OC2O |
| Classyfire Subclass | Gamma butyrolactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 757.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,5'S,6S,8S,9S,12R)-5'-(furan-3-yl)-6-hydroxy-12-(hydroxymethyl)-10-methylidenespiro[2-oxatricyclo[6.3.1.04,12]dodec-4-ene-9,3'-oxolane]-2',3-dione |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H20O7 |
| Scaffold Graph Node Bond Level | C=C1CC2OC(=O)C3=CCCC(C32)C12CC(c1ccoc1)OC2=O |
| Inchi Key | ZAZROHOZFKJEQC-SMNGBEQOSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | plaunol c |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC=C1CCOC1=O, CO, COC(C)=O, coc |
| Compound Name | (1R,5'S,6S,8S,9S,12R)-5'-(furan-3-yl)-6-hydroxy-12-(hydroxymethyl)-10-methylidenespiro[2-oxatricyclo[6.3.1.04,12]dodec-4-ene-9,3'-oxolane]-2',3-dione |
| Exact Mass | 372.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 372.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H20O7/c1-10-4-16-20(9-21)13(17(23)27-16)5-12(22)6-15(20)19(10)7-14(26-18(19)24)11-2-3-25-8-11/h2-3,5,8,12,14-16,21-22H,1,4,6-7,9H2/t12-,14+,15-,16-,19-,20+/m1/s1 |
| Smiles | C=C1C[C@@H]2[C@@]3([C@@H]([C@@]14C[C@H](OC4=O)C5=COC=C5)C[C@@H](C=C3C(=O)O2)O)CO |
| 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