6,12-Epoxyspiroax-4-ene
PubChem CID: 6428361
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| Compound Synonyms | 6,12-Epoxyspiroax-4-ene, 6,12-Epoxy-spiroax-4-ene, HEQABJJODXEQEX-FKQQDJLNSA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCCC3(CCCC3)C2C1 |
| Np Classifier Class | Spiroaxane sesquiterpenoids |
| Deep Smiles | CC=C[C@]CC5))[C@H]C)CCCC6OC[C@@H]5C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Benzofurans |
| Scaffold Graph Node Level | C1CCC2(C1)CCCC1CCOC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 319.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3R,6R,7S)-1',3,6-trimethylspiro[3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran-7,3'-cyclopentene] |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C1=CC2(CC1)CCCC1CCOC12 |
| Inchi Key | HEQABJJODXEQEX-FKQQDJLNSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 6,12-epoxy-spiroax-4-ene |
| Esol Class | Soluble |
| Functional Groups | CC(C)=CC, COC |
| Compound Name | 6,12-Epoxyspiroax-4-ene |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24O/c1-10-6-7-15(8-10)12(3)4-5-13-11(2)9-16-14(13)15/h8,11-14H,4-7,9H2,1-3H3/t11-,12+,13?,14?,15+/m0/s1 |
| Smiles | C[C@@H]1CCC2[C@H](COC2[C@@]13CCC(=C3)C)C |
| 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 Chrysopogon Zizanioides (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699129