Patchoulyl acetate
PubChem CID: 91747307
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| Compound Synonyms | Patchoulyl acetate, ZCUUERVRGQEHFO-PHCZBYGBSA-N |
|---|---|
| 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 | C1CC2CC3CCC2C(C1)C3 |
| Np Classifier Class | Patchoulane sesquiterpenoids |
| Deep Smiles | CC=O)O[C@]CCCC[C@@]6C)CCCC%10C)C))C6))))))C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | C1CC2CC3CCC2C(C1)C3 |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 413.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(3S,8R)-2,2,6,8-tetramethyl-3-tricyclo[5.3.1.03,8]undecanyl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 4.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C17H28O2 |
| Scaffold Graph Node Bond Level | C1CC2CC3CCC2C(C1)C3 |
| Inchi Key | ZCUUERVRGQEHFO-PHCZBYGBSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | patchoulyl acetate |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC |
| Compound Name | Patchoulyl acetate |
| 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 |
| Inchi | InChI=1S/C17H28O2/c1-11-6-9-17(19-12(2)18)15(3,4)13-7-8-16(17,5)14(11)10-13/h11,13-14H,6-10H2,1-5H3/t11?,13?,14?,16-,17+/m1/s1 |
| Smiles | CC1CC[C@]2([C@]3(C1CC(C2(C)C)CC3)C)OC(=O)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 Valeriana Jatamansi (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199703)12:2<123::aid-ffj613>3.0.co;2-4