CID 12304515
PubChem CID: 12304515
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| Compound Synonyms | 16202-79-2, (1S,2S,8R)-6,7,7-trimethyltricyclo[6.2.1.01,5]undec-5-ene-2-carboxylic acid, (3S)-2,3,4,5,6,7-Hexahydro-7,7,8-trimethyl-1H-3aalpha,6alpha-methanoazulene-3alpha-carboxylic acid |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC3CCC2(C1)C3 |
| Np Classifier Class | Zizaane sesquiterpenoids |
| Deep Smiles | OC=O)[C@H]CCC=CC[C@H]C[C@@]96CC5)))))C)C))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CCC3CCC2(C1)C3 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 419.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,2S,8R)-6,7,7-trimethyltricyclo[6.2.1.01,5]undec-5-ene-2-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O2 |
| Scaffold Graph Node Bond Level | C1=C2CCCC23CCC(C1)C3 |
| Inchi Key | DHPMFKAJSXGYDJ-IXPVHAAZSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | isokhusenic acid |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O, CC(C)=C(C)C |
| Compound Name | CID 12304515 |
| Exact Mass | 234.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.33 |
| 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 |
| Inchi | InChI=1S/C15H22O2/c1-9-11-4-5-12(13(16)17)15(11)7-6-10(8-15)14(9,2)3/h10,12H,4-8H2,1-3H3,(H,16,17)/t10-,12-,15-/m1/s1 |
| Smiles | CC1=C2CC[C@@H]([C@@]23CC[C@H](C3)C1(C)C)C(=O)O |
| 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 Chrysopogon Zizanioides (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699129