beta-Guaiene
PubChem CID: 15560252
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| Compound Synonyms | 88-84-6, beta-Guaiene, Guaia-1(5),7(11)-diene, .beta.-Guaiene, Guaiene, beta-, Guaiene(Technical), (1S,4S)-1,4-Dimethyl-7-(propan-2-ylidene)-1,2,3,4,5,6,7,8-octahydroazulene, Azulene, 1,2,3,4,5,6,7,8-octahydro-1,4-dimethyl-7-(1-methylethylidene)-, (1S-cis)-, 1D018Q907T, (1S,4S)-1,4-dimethyl-7-propan-2-ylidene-2,3,4,5,6,8-hexahydro-1H-azulene, Azulene, 1,2,3,4,5,6,7,8-octahydro-1,4-dimethyl-7-(1-methylethylidene)-, (1S,4S)-, cis-.beta.-Guaiene, UNII-1D018Q907T, , A-Guaiene, ??-Guaiene, EINECS 201-860-1, .beta.-cis-Guaiene, GUAIENE [FHFI], DTXSID5052599, DTXSID401037341, (1S-cis)-1,2,3,4,5,6,7,8-Octahydro-7-isopropylidene-1,4-dimethylazulene, AKOS027288725, 1,2,3,4,5,6,7,8-Octahydro-1,4-dimethyl-7-(1-methylethylidene)-azulene, (1S,cis), AS-88401, CS-0203724, NS00012509, Q27252250, 1,2,3,4,5,6,7,8-Octahydro-1,4-dimethyl-7-(1-methylethylidene)-azulene, 1,4-Dimethyl-7-(1-methylethylidene)-1,2,3,4,5,6,7,8-octahydroazulene, (1S,cis)-, rel-(1R,4R)-1,2,3,4,5,6,7,8-Octahydro-1,4-dimethyl-7-(1-methylethylidene)azulene, 372162-07-7 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CCCC2C1 |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | CC=CCC[C@@H]C=CC7)[C@@H]C)CC5)))))C)))))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCC2CCCC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 313.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,4S)-1,4-dimethyl-7-propan-2-ylidene-2,3,4,5,6,8-hexahydro-1H-azulene |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24 |
| Scaffold Graph Node Bond Level | C=C1CCCC2=C(CCC2)C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GIBQERSGRNPMEH-RYUDHWBXSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7333333333333333 |
| Logs | -4.438 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.359 |
| Synonyms | (+)-β-guaiene, beta-guaiene, guaiene,beta-, guaiene,β-, trans-β-guaiene, β- guaiene, β-guaiene, β-guainene⁄4 |
| Esol Class | Soluble |
| Functional Groups | CC(C)=C(C)C |
| Compound Name | beta-Guaiene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 204.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.188 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 204.35 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.6711133999999994 |
| Inchi | InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h11-12H,5-9H2,1-4H3/t11-,12-/m0/s1 |
| Smiles | C[C@H]1CCC(=C(C)C)CC2=C1CC[C@@H]2C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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