8-Isobutyryloxy isobornyl isobutyrate
PubChem CID: 6430792
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| Compound Synonyms | 8-Isobutyryloxy isobornyl isobutyrate, TYRVJKXVESQUNB-MJKDJBKUSA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC1C2 |
| Deep Smiles | CCC=O)OCCC)[C@H]CC[C@]5C)[C@@H]C6)OC=O)CC)C)))))))))))))C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CCC1C2 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 456.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1S,2R,4S)-1,7-dimethyl-2-(2-methylpropanoyloxy)-7-bicyclo[2.2.1]heptanyl]methyl 2-methylpropanoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H30O4 |
| Scaffold Graph Node Bond Level | C1CC2CCC1C2 |
| Inchi Key | TYRVJKXVESQUNB-MJKDJBKUSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | 8-(isobutyryloxy)isobornyl isobutyrate, 8-isobutyryloxy isobornyl isobutyrate, 8-isobutyryloxy isobornyl-isobutyrate |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, COC(C)=O |
| Compound Name | 8-Isobutyryloxy isobornyl isobutyrate |
| Exact Mass | 310.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 310.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 310.4 |
| 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/C18H30O4/c1-11(2)15(19)21-10-18(6)13-7-8-17(18,5)14(9-13)22-16(20)12(3)4/h11-14H,7-10H2,1-6H3/t13-,14+,17+,18?/m0/s1 |
| Smiles | CC(C)C(=O)OCC1([C@H]2CC[C@@]1([C@@H](C2)OC(=O)C(C)C)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 Dittrichia Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1258 - 2. Outgoing r'ship
FOUND_INto/from Strobilanthes Auriculatus (Plant) Rel Props:Reference:ISBN:9788185042138