Isolongifolene
PubChem CID: 11127402
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| Compound Synonyms | Isolongifolene, (-)-Isolongifolene, 1135-66-6, iso-Longifolene, Isolongifolene, (-)-, (+/-)-Isolongifolene, Isolongifolene, (+/-)-, E0LN4V7EY4, PX6N25M90H, DTXSID1044518, EINECS 214-494-2, UNII-PX6N25M90H, 2H-2,4a-Methanonaphthalene, 1,3,4,5,6,7-hexahydro-1,1,5,5-tetramethyl-, DTXCID9024518, 2H-2,4a-Methanonaphthalene, 1,3,4,5,6,7-hexahydro-1,1,5,5-tetramethyl-, (2S,4aR)-, 17015-38-2, (2S)-1,3,4,5,6,7-Hexahydro-1,1,5,5-tetramethyl-2H-2,4a-methanonaphthalene, 2H-2,4a-Methanonaphthalene, 1,3,4,5,6,7-hexahydro-1,1,5,5-tetramethyl-, (+/-)-, 2H-2,4a-Methanonaphthalene,1,3,4,5,6,7-hexahydro-1,1,5,5-tetramethyl-, (2S,4aR)-, (1R,8S)-2,2,7,7-tetramethyltricyclo[6.2.1.01,6]undec-5-ene, 2H-2alpha,4aalpha-Methanonaphthalene, 1,3,4,5,6,7-hexahydro-1,1,5,5-tetramethyl-, (+/-)-, 2H-2,4a-Methanonaphthalene, 1,3,4,5,6,7-hexahydro-1,1,5,5-tetramethyl-, (2S,4aR)-(-)-, UNII-E0LN4V7EY4, MFCD00042616, (1R)-2,2,7,7-Tetramethyltricyclo[6.2.1.01.6]undec-5-ene, CHEMBL3183415, CQUAYTJDLQBXCQ-NHYWBVRUSA-N, HY-N7363, Tox21_302253, NCGC00255851-01, CAS-1135-66-6, CS-0113874, NS00012552, Q63392412, (-)-Isolongifolene, >=98.0% (sum of enantiomers, GC), (1R,8S)-2,2,7,7-TETRAMETHYLTRICYCLO[6.2.1.0(1),?]UNDEC-5-ENE, 2H-2.ALPHA.,4A.ALPHA.-METHANONAPHTHALENE, 1,3,4,5,6,7-HEXAHYDRO-1,1,5,5-TETRAMETHYL-, (+/-)- |
|---|---|
| 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 | C1CCC23CCC(CC2C1)C3 |
| Np Classifier Class | Longifolane sesquiterpenoids |
| Deep Smiles | CCC)[C@H]CC[C@@]C6=CCCC6C)C))))))C5 |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC23CCC(CC2C1)C3 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 332.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,8S)-2,2,7,7-tetramethyltricyclo[6.2.1.01,6]undec-5-ene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24 |
| Scaffold Graph Node Bond Level | C1=C2CC3CCC2(CCC1)C3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CQUAYTJDLQBXCQ-NHYWBVRUSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -5.846 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.372 |
| Synonyms | iso-longifolene, isolongifolene |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C |
| Compound Name | Isolongifolene |
| 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 | -4.275913399999999 |
| Inchi | InChI=1S/C15H24/c1-13(2)8-5-6-12-14(3,4)11-7-9-15(12,13)10-11/h6,11H,5,7-10H2,1-4H3/t11-,15-/m0/s1 |
| Smiles | CC1(CCC=C2[C@@]13CC[C@@H](C3)C2(C)C)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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