(1R,2S,8S,9S)-2,6,6,9-tetramethyl-12-oxatricyclo[6.3.1.01,7]dodecan-9-ol
PubChem CID: 100936704
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C3CCCC2(CC1)C3 |
| Np Classifier Class | Himachalane sesquiterpenoids |
| Deep Smiles | C[C@H]CCCCC[C@@]7CC[C@][C@H]6O6))C)O))))))C)C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Oxanes |
| Scaffold Graph Node Level | C1CCC2C3CCCC2(CC1)O3 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 338.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,2S,8S,9S)-2,6,6,9-tetramethyl-12-oxatricyclo[6.3.1.01,7]dodecan-9-ol |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H26O2 |
| Scaffold Graph Node Bond Level | C1CCC2C3CCCC2(CC1)O3 |
| Inchi Key | ASXSVCYEAPHTSV-FWPZYLILSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | epoxyhimachalene |
| Esol Class | Soluble |
| Functional Groups | CO, COC |
| Compound Name | (1R,2S,8S,9S)-2,6,6,9-tetramethyl-12-oxatricyclo[6.3.1.01,7]dodecan-9-ol |
| Exact Mass | 238.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 238.37 |
| 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/C15H26O2/c1-10-6-5-7-13(2,3)11-12-14(4,16)8-9-15(10,11)17-12/h10-12,16H,5-9H2,1-4H3/t10-,11?,12-,14-,15+/m0/s1 |
| Smiles | C[C@H]1CCCC(C2[C@@]13CC[C@]([C@H]2O3)(C)O)(C)C |
| 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 Cedrus Deodara (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788172363130