alpha-Santalol acetate
PubChem CID: 6445771
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| Compound Synonyms | alpha-Santalol acetate, alpha-Santalyl acetate, (Z)-alpha-Santalol acetate, 41414-75-9, UNII-X7GK783K17, X7GK783K17, .alpha.-Santalol acetate, (+)-alpha-Santalyl acetate, SANTALOL ACETATE, .ALPHA.-, SANTALYL ACETATE, .ALPHA.-, (+)-.ALPHA.-SANTALYL ACETATE, FEMA NO. 3007, .ALPHA.-, 2-Penten-1-ol, 5-(2,3-dimethyltricyclo(2.2.1.0(sup 2,6))hept-3-yl)-2-methyl-, acetate, stereoisomer, 2-PENTEN-1-OL, 5-((1R,3R,4S)-1,2-DIMETHYL-1-CYCLOHEXYL)-2-METHYL-, 1-ACETATE, (2Z)-, I+/--Santalol acetate, SANTALOL ACETATE, ALPHA-, SANTALYL ACETATE, ALPHA-, CHEBI:177267, DTXSID001315931, FEMA NO. 3007, ALPHA-, Q27293640, [(Z)-5-[(1R,3R,6S)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]-2-methylpent-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 | C1C2CC3C1C3C2 |
| Np Classifier Class | Santalane sesquiterpenoids |
| Deep Smiles | CC=O)OC/C=CCC[C@]C)CC[C@@H]C5C)[C@@H]3C6))))))))))/C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1C2CC3C1C3C2 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 425.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(Z)-5-[(1S,3R,6R)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]-2-methylpent-2-enyl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H26O2 |
| Scaffold Graph Node Bond Level | C1C2CC3C1C3C2 |
| Inchi Key | IXRPKRWXUJOOBZ-AVMVYAPKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | (z)-α-santalol acetate, santalol acetate (α) |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C, COC(C)=O |
| Compound Name | alpha-Santalol acetate |
| 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/c1-11(10-19-12(2)18)6-5-7-16(3)13-8-14-15(9-13)17(14,16)4/h6,13-15H,5,7-10H2,1-4H3/b11-6-/t13?,14-,15+,16-,17?/m1/s1 |
| Smiles | C/C(=C/CC[C@@]1(C2C[C@H]3C1([C@H]3C2)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 Dysphania Botrys (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699284 - 2. Outgoing r'ship
FOUND_INto/from Eucalyptus Camaldulensis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643719 - 3. Outgoing r'ship
FOUND_INto/from Nigella Sativa (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2003.10643331 - 4. Outgoing r'ship
FOUND_INto/from Rosmarinus Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2003.10643331