Cedryl Acetate
PubChem CID: 13918856
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| Compound Synonyms | Cedryl acetate, 77-54-3, Cedrol acetate, Cedrol, acetate, 0WS0WJ9WNV, Acetic acid, cedrol ester, 8beta-H-Cedran-8-ol acetate, [(1S,2R,5S,7R,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] acetate, Cedranyl acetate, DTXSID4047204, 8.beta.H-Cedran-8-ol, acetate, EINECS 201-036-1, 1H-3a,7-Methanoazulen-6-ol, octahydro-3,6,8,8-tetramethyl-, 6-acetate, (3R,3aS,6R,7R,8aS)-, 8-beta-H-CEDRAN-8-OL, ACETATE, AI3-24206, 1H-3a,7-Methanoazulen-6-ol, octahydro-3,6,8,8-tetramethyl-, acetate, (3R,3aS,6R,7R,8aS)-3,6,8,8-Tetramethyloctahydro-1H-3a,7-methanoazulen-6-yl acetate, 1H-3a,7-Methanoazulen-6-ol, octahydro-3,6,8,8-tetramethyl-, acetate, (3R,3aS,6R,7R,8aS)-, Octahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulen-6-yl acetate, (3R-(3alpha,3abeta,6alpha,7beta,8aalpha))-, 8betaH-Cedran-8-ol, acetate, (2,6,6,8-tetramethyl-8-tricyclo(5.3.1.01,5)undecanyl) acetate, (2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl) acetate, ((1S,2R,5S,7R,8R)-2,6,6,8-tetramethyl-2-tricyclo(5.3.1.01,5)undecanyl) acetate, [(1S,2R,5S,7R,8R)-2,6,6,8-tetramethyl-2-tricyclo[5.3.1.01,5]undecanyl] acetate, Cedrol, acetate (7CI), UNII-0WS0WJ9WNV, SCHEMBL17409526, CHEBI:172505, HQKQRXZEXPXXIG-DTWJZALFSA-N, DTXCID501478378, s4793, AKOS025310874, CCG-267092, CS-W010133, HY-W009417, AS-35264, NS00012087, Q27231200, (+)-Cedryl acetate, technical, >=90% (sum of enantiomers, GC), (3R-(3alpha,3Abeta,6alpha,7beta,8aalpha))-octahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulen-5-yl acetate, 639-197-9 |
|---|---|
| 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 | C1CC2CC3CCCC3(C1)C2 |
| Np Classifier Class | Cedrane and Isocedrane sesquiterpenoids |
| Deep Smiles | CC=O)O[C@]C)CC[C@@]C[C@@H]6CC)C)[C@@H]5CC[C@H]8C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CC3CCCC3(C1)C2 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 413.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,2R,5S,7R,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] acetate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C17H28O2 |
| Scaffold Graph Node Bond Level | C1CC2CC3CCCC3(C1)C2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HQKQRXZEXPXXIG-DTWJZALFSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9411764705882352 |
| Logs | -4.537 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.904 |
| Synonyms | cedryl acetate |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC |
| Compound Name | Cedryl Acetate |
| Prediction Hob Swissadme | 1.0 |
| 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 | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.1571358 |
| Inchi | InChI=1S/C17H28O2/c1-11-6-7-13-15(3,4)14-10-17(11,13)9-8-16(14,5)19-12(2)18/h11,13-14H,6-10H2,1-5H3/t11-,13+,14-,16-,17+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@H]2[C@]13CC[C@@]([C@H](C3)C2(C)C)(C)OC(=O)C |
| Nring | 3.0 |
| 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 Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artemisia Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Artemisia Princeps (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Chamaemelum Nobile (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.813219 - 5. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730090404 - 6. Outgoing r'ship
FOUND_INto/from Cupressus Funebris (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700001 - 7. Outgoing r'ship
FOUND_INto/from Juniperus Chinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700001 - 8. Outgoing r'ship
FOUND_INto/from Matricaria Chamomilla (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.813219 - 9. Outgoing r'ship
FOUND_INto/from Platycladus Orientalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700235 - 10. Outgoing r'ship
FOUND_INto/from Salvia Palaestina (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1448