(1R,7S,8S)-2,2,6,8-tetramethyltricyclo[5.3.1.03,8]undec-5-en-3-ol
PubChem CID: 101967152
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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 | C1CC2CC3CCC2C(C1)C3 |
| Np Classifier Class | Patchoulane sesquiterpenoids |
| Deep Smiles | CC=CCC[C@@][C@H]6C[C@H]C6C)C))CC6)))))C))O |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CC2CC3CCC2C(C1)C3 |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 368.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,7S,8S)-2,2,6,8-tetramethyltricyclo[5.3.1.03,8]undec-5-en-3-ol |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C1=CC2CC3CCC2C(C1)C3 |
| Inchi Key | RBPMMFMYABMTEJ-JNZNFYPTSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | patchoulenol |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CO |
| Compound Name | (1R,7S,8S)-2,2,6,8-tetramethyltricyclo[5.3.1.03,8]undec-5-en-3-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/c1-10-5-8-15(16)13(2,3)11-6-7-14(15,4)12(10)9-11/h5,11-12,16H,6-9H2,1-4H3/t11-,12+,14+,15?/m1/s1 |
| Smiles | CC1=CCC2([C@@]3([C@H]1C[C@H](C2(C)C)CC3)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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FOUND_INto/from Cyperus Scariosus (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172362140; ISBN:9788185042053