(1S,2R,5R,6R,7R,8R)-8-hydroxy-2,6,8-trimethyltricyclo[5.3.1.01,5]undecane-6-carboxylic acid
PubChem CID: 101593499
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CCCC3(C1)C2 |
| Np Classifier Class | Cedrane and Isocedrane sesquiterpenoids |
| Deep Smiles | C[C@@H]CC[C@@H][C@]5CC[C@@][C@H]C6)[C@]7C)C=O)O))))C)O |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CC3CCCC3(C1)C2 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 407.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,2R,5R,6R,7R,8R)-8-hydroxy-2,6,8-trimethyltricyclo[5.3.1.01,5]undecane-6-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O3 |
| Scaffold Graph Node Bond Level | C1CC2CC3CCCC3(C1)C2 |
| Inchi Key | FCNHCYIIJBAGAO-BIDNSIISSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | cedrolic acid |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O, CO |
| Compound Name | (1S,2R,5R,6R,7R,8R)-8-hydroxy-2,6,8-trimethyltricyclo[5.3.1.01,5]undecane-6-carboxylic acid |
| Exact Mass | 252.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 252.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24O3/c1-9-4-5-10-14(3,12(16)17)11-8-15(9,10)7-6-13(11,2)18/h9-11,18H,4-8H2,1-3H3,(H,16,17)/t9-,10+,11+,13-,14-,15+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@H]2[C@]13CC[C@@]([C@H](C3)[C@]2(C)C(=O)O)(C)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 Juniperus Recurva (Plant) Rel Props:Reference:ISBN:9788172362461; ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Juniperus Squamata (Plant) Rel Props:Reference:ISBN:9788185042138