Guaiyl acetate
PubChem CID: 240122
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| Compound Synonyms | Guaiol acetate, Guaiac acetate, Guaiyl acetate, Guaiac wood acetate, Guaiol, acetate, Octahydroazulene acetate, 134-28-1, Guai-1(5)-en-11-ol, acetate, Guai-1-en-11-ol acetate, 4J2P61VYV9, EINECS 205-135-0, NSC 46160, NSC-46160, GUAI-1(5)-EN-11-OL:ACETATE, GUAIYL ACETATE [FHFI], DTXSID7051684, NSC46160, 1,4-Dimethyl-7-(alpha-hydroxyisopropyl)-delta9,10-octahydroazule, 2-[(3S,5R,8S)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-yl acetate, 5-Azulenemethanol, 1,2,3,4,5,6,7,8-octahydro-.alpha.,.alpha.,3,8-tetramethyl-, acetate, (3S,5R,8S)-, 5-Azulenemethanol, 1,2,3,4,5,6,7,8-octahydro-alpha,alpha-3,8-tetramethyl-, acetate, (3S-(3alpha,5alpha,8alpha))-, 5-Azulenemethanol, 1,2,3,4,5alpha,6,7,8-octahydro-alpha,alpha,3beta,8beta-tetramethyl-, acetate, 5-Azulenemethanol, 1,2,3,4,5,6,7,8-octahydro-.alpha.,.alpha.,3,8-tetramethyl-, 5-acetate, (3S,5R,8S)-, 5-Azulenemethanol, 1,2,3,4,5,6,7,8-octahydro-alpha,alpha,3,8-tetramethyl-, 5-acetate, (3S,5R,8S)-, 5-Azulenemethanol, 1,2,3,4,5,6,7,8-octahydro-alpha,alpha,3,8-tetramethyl-, acetate, (3S,5R,8S)-, 5-Azulenemethanol, 1,2,3,4,5.alpha.,6,7,8-octahydro-.alpha.,.alpha.,3.beta.,8.beta.-tetramethyl-, acetate, UNII-4J2P61VYV9, 2-((3S,5R,8S)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl)propan-2-yl acetate, SCHEMBL1666524, CHEBI:173881, DRFSOBZVMGLICQ-SGMGOOAPSA-N, DTXCID601768734, NS00012942, Q27259699, 5-Azulenemethanol, 1,2,3,4,5alpha,6,7,8-octahydro-alpha,alpha,3beta,8beta-tetramethyl-, acetate (8CI), 5-Azulenemethanol,2,3,4,5,6,7,8-octahydro-.alpha.,.alpha.,3,8-tetramethyl-, acetate, [3S-(3.alpha.,5.alpha.,8.alpha.)]-, 5-Azulenemethanol,2,3,4,5.alpha.,6,7,8-octahydro-.alpha.,.alpha.,3.beta.,8.beta.-tetramethyl-, 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 | C1CCC2CCCC2CC1 |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | CC=O)OC[C@@H]CC[C@@H]C=CC7)[C@@H]C)CC5)))))C)))))C)C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CCCC2CC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 392.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 2-[(3S,5R,8S)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-yl acetate |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C17H28O2 |
| Scaffold Graph Node Bond Level | C1CCC2=C(CC1)CCC2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DRFSOBZVMGLICQ-SGMGOOAPSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8235294117647058 |
| Logs | -3.707 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.889 |
| Synonyms | gluacol acetate, glucacolacetate, guaiol acetate |
| Esol Class | Soluble |
| Functional Groups | CC(C)=C(C)C, COC(C)=O |
| Compound Name | Guaiyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 264.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 264.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.5745358 |
| Inchi | InChI=1S/C17H28O2/c1-11-6-8-14(17(4,5)19-13(3)18)10-16-12(2)7-9-15(11)16/h11-12,14H,6-10H2,1-5H3/t11-,12-,14+/m0/s1 |
| Smiles | C[C@H]1CC[C@H](CC2=C1CC[C@@H]2C)C(C)(C)OC(=O)C |
| Nring | 2.0 |
| 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 Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Dittrichia Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1258 - 5. Outgoing r'ship
FOUND_INto/from Dysphania Botrys (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1451394 - 6. Outgoing r'ship
FOUND_INto/from Ficus Hispida (Plant) Rel Props:Reference:ISBN:9788172363130 - 7. Outgoing r'ship
FOUND_INto/from Salvia Palaestina (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1448 - 8. Outgoing r'ship
FOUND_INto/from Schinus Molle (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1350 - 9. Outgoing r'ship
FOUND_INto/from Tetradenia Riparia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3284