Santalylacetat
PubChem CID: 5352140
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| Compound Synonyms | Santalyl acetate, Santalylacetat, Santalol acetate, .beta.-Santanol acetate, (Z)-.beta.-Santalol, acetate, 2-methyl-5-{2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl}pent-2-en-1-yl acetate, CHEBI:168512, (2E)-2-Methyl-5-(2-methyl-3-methylenebicyclo[2.2.1]hept-2-yl)-2-pentenyl acetate #, (E)-2-methyl-5-(2-methyl-3-methylenebicyclo[2.2.1]heptan-2-yl)pent-2-enyl acetate, [(E)-2-methyl-5-(2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl)pent-2-enyl] acetate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC1C2 |
| Deep Smiles | CC=O)OC/C=C/CCCC)CCCCC6=C))C5)))))))))/C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CC2CCC1C2 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 407.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(E)-2-methyl-5-(2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl)pent-2-enyl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C17H26O2 |
| Scaffold Graph Node Bond Level | C=C1CC2CCC1C2 |
| Inchi Key | RCFGRZLLBGMERD-WUXMJOGZSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | (z)-β-santalol acetate |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, C=C(C)C, COC(C)=O |
| Compound Name | Santalylacetat |
| Exact Mass | 262.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 262.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H26O2/c1-12(11-19-14(3)18)6-5-9-17(4)13(2)15-7-8-16(17)10-15/h6,15-16H,2,5,7-11H2,1,3-4H3/b12-6+ |
| Smiles | C/C(=C\CCC1(C2CCC(C2)C1=C)C)/COC(=O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Chrysopogon Zizanioides (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2013.767758 - 2. Outgoing r'ship
FOUND_INto/from Juniperus Indica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699942