(1R,2S,5R,8R)-2,6,6-trimethyl-7-methylidenetricyclo[6.2.1.01,5]undecan-2-ol
PubChem CID: 102145676
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCC23CCC1C3 |
| Np Classifier Class | Prezizaane sesquiterpenoids |
| Deep Smiles | C=C[C@@H]CC[C@@]C5)[C@@H]C7C)C))CC[C@]5C)O |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CC2CCCC23CCC1C3 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 356.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,2S,5R,8R)-2,6,6-trimethyl-7-methylidenetricyclo[6.2.1.01,5]undecan-2-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C=C1CC2CCCC23CCC1C3 |
| Inchi Key | PDBINYQIGOLMDH-RJZRQDKASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | preziza-7(15)-en-3α-ol |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CO |
| Compound Name | (1R,2S,5R,8R)-2,6,6-trimethyl-7-methylidenetricyclo[6.2.1.01,5]undecan-2-ol |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24O/c1-10-11-5-8-15(9-11)12(13(10,2)3)6-7-14(15,4)16/h11-12,16H,1,5-9H2,2-4H3/t11-,12-,14+,15-/m1/s1 |
| Smiles | C[C@@]1(CC[C@H]2[C@]13CC[C@H](C3)C(=C)C2(C)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 Chrysopogon Zizanioides (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2007.10643589