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Cyclocolorenone

PubChem CID: 160491

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Compound Synonyms Cyclocolorenone, 489-45-2, (1aR,4R,4aR,7bS)-1,1,4,7-tetramethyl-2,3,4,4a,5,7b-hexahydro-1aH-cyclopropa[e]azulen-6-one, 6H-Cycloprop(e)azulen-6-one, 1,1a,2,3,4,4a,5,7b-octahydro-1,1,4,7-tetramethyl-, (1aR-(1aalpha,4alpha,4abeta,7balpha))-, (1aR,4R,4aR,7bS)-1,1,4,7-tetramethyl-2,3,4,4a,5,7b-hexahydro-1aH-cyclopropa(e)azulen-6-one, (1aS,4S,4aS,7bR)-1,1,4,7-tetramethyl-2,3,4,4a,5,7b-hexahydro-1aH-cyclopropa(e)azulen-6-one, (1aS,4S,4aS,7bR)-1,1,4,7-tetramethyl-2,3,4,4a,5,7b-hexahydro-1aH-cyclopropa[e]azulen-6-one, DTXSID20964135, Q67879817, 1,1,4,7-Tetramethyl-1,1a,2,3,4,4a,5,7b-octahydro-6H-cyclopropa[e]azulen-6-one
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 17.1
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CC2CCCC3CC3C2C1
Np Classifier Class Aromadendrane sesquiterpenoids, Guaiane sesquiterpenoids
Deep Smiles C[C@@H]CC[C@@H][C@H]C=CC=O)C[C@H]%105)))C)))C3C)C
Heavy Atom Count 16.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level OC1CC2CCCC3CC3C2C1
Classyfire Subclass Sesquiterpenoids
Isotope Atom Count 0.0
Molecular Complexity 388.0
Database Name imppat_phytochem;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name (1aR,4R,4aR,7bS)-1,1,4,7-tetramethyl-2,3,4,4a,5,7b-hexahydro-1aH-cyclopropa[e]azulen-6-one
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 3.2
Gsk 4 400 Rule True
Molecular Formula C15H22O
Scaffold Graph Node Bond Level O=C1C=C2C(CCCC3CC23)C1
Inchi Key ZEEUIOBUKGZKPS-IDTAVKCVSA-N
Silicos It Class Soluble
Rotatable Bond Count 0.0
Synonyms cyclocolorenone
Esol Class Soluble
Functional Groups CC1=C(C)CCC1=O
Compound Name Cyclocolorenone
Exact Mass 218.167
Formal Charge 0.0
Monoisotopic Mass 218.167
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 218.33
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
Inchi InChI=1S/C15H22O/c1-8-5-6-11-14(15(11,3)4)13-9(2)12(16)7-10(8)13/h8,10-11,14H,5-7H2,1-4H3/t8-,10-,11-,14-/m1/s1
Smiles C[C@@H]1CC[C@@H]2[C@@H](C2(C)C)C3=C(C(=O)C[C@H]13)C
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Sesquiterpenoids

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