tau-Cadinol
PubChem CID: 12302222
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| Compound Synonyms | epi-Cadinol, .tau.-Cadinol, 10-Epicadinol, 10-epi-.alpha.-Cadinol, Cadinol T, .alpha.-epi-Cadinol, epi-.alpha.-Cadinol, Cadinol, epi-.alpha., epi- .alpha.- .tau.-Cadinol, LHYHMMRYTDARSZ-LJISPDSOSA-N, 10.beta.H-Cadin-4-en-10-ol, 1-Naphthalenol, 1,2,3,4,4a,7,8,8a-octahydro-1,6-dimethyl-4-(1-methylethyl)-, (1S-(1alpha,4alpha,4aalpha,8abeta))-, (1S,4S,4aR,8aR)-4-Isopropyl-1,6-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol, 1-Naphthalenol, 1,2,3,4,4a,7,8,8a-octahydro-1,6-dimethyl-4-(1-methylethyl)-, (1S,4S,4aR,8aR)-, 1-Naphthalenol, 1,2,3,4,4a,7,8,8a-octahydro-1,6-dimethyl-4-(1-methylethyl)-, [1S-(1.alpha.,4.alpha.,4a.alpha.,8a.beta.)]-, 4-Isopropyl-1,6-dimethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenol-, (1S-(1alpha,4alpha,4aalpha,8abeta))- |
|---|---|
| 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 | C1CCC2CCCCC2C1 |
| Np Classifier Class | Cadinane sesquiterpenoids |
| Deep Smiles | CC=C[C@H][C@H]CC6))[C@]C)O)CC[C@H]6CC)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 292.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,4S,4aS,8aS)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H26O |
| Scaffold Graph Node Bond Level | C1=CC2CCCCC2CC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LHYHMMRYTDARSZ-LJISPDSOSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8666666666666667 |
| Rotatable Bond Count | 1.0 |
| Synonyms | tau- cadinol, α-epi-cadinol, τ- cadinol, τ-cadinol, τ-cadinol (7) |
| Esol Class | Soluble |
| Functional Groups | CC(C)=CC, CO |
| Compound Name | tau-Cadinol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 222.198 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.198 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 222.37 |
| 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 |
| Esol | -3.2569064 |
| Inchi | InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13+,14-,15+/m0/s1 |
| Smiles | CC1=C[C@@H]2[C@@H](CC[C@@]([C@H]2CC1)(C)O)C(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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