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1,2,4-Methenoazulene, decahydro-1,5,5,8a-tetramethyl-, [1S-(1alpha,2alpha,3abeta,4alpha,8abeta,9R*)]-

PubChem CID: 564934

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Compound Synonyms Longicyclene, 1,2,4-Methenoazulene, decahydro-1,5,5,8a-tetramethyl-, [1S-(1.alpha.,2.alpha.,3a.beta.,4.alpha.,8a.beta.,9R*)]-, (+)-Longicyclene, 1137-12-8, DTXSID20862561, WCEIQUQVIOGRBF-UHFFFAOYSA-N, DB-060535, NS00045858, 1,5,5,8a-Tetramethyldecahydro-1,2,4-(methanetriyl)azulene, 1,2,4-Methenoazulene, decahydro-1,5,5,8a-tetramethyl-, [1S-(1.alpha.,2.alpha.,3a.beta.,4.alpha.,8a.beta.,9R)]-
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 C1CCC2C3CC4C(C3C1)C24
Np Classifier Class Longipinane sesquiterpenoids
Deep Smiles CCC)CCCCCC7CCC63C))C5)))))C
Heavy Atom Count 15.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level C1CCC2C3CC4C(C3C1)C24
Classyfire Subclass Sesquiterpenoids
Isotope Atom Count 0.0
Molecular Complexity 342.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 2,6,6,9-tetramethyltetracyclo[5.4.0.02,9.08,10]undecane
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 C1CCC2C3CC4C(C3C1)C24
Prediction Swissadme 0.0
Inchi Key WCEIQUQVIOGRBF-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 1.0
Logs -6.218
Rotatable Bond Count 0.0
Logd 4.829
Synonyms longicyclene
Esol Class Moderately soluble
Compound Name 1,2,4-Methenoazulene, decahydro-1,5,5,8a-tetramethyl-, [1S-(1alpha,2alpha,3abeta,4alpha,8abeta,9R*)]-
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 6.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -4.2633133999999995
Inchi InChI=1S/C15H24/c1-13(2)6-5-7-14(3)9-8-10-12(11(9)13)15(10,14)4/h9-12H,5-8H2,1-4H3
Smiles CC1(CCCC2(C3C1C4C2(C4C3)C)C)C
Nring 5.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Sesquiterpenoids

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