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Solavetivone

PubChem CID: 442399

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Compound Synonyms Solavetivone, Katahdinone, (-)-Solavetivone, 54878-25-0, HS8O8A7REZ, CHEBI:9192, (3R,5S,6R)-6,10-dimethyl-3-prop-1-en-2-ylspiro[4.5]dec-9-en-8-one, (2R,5S,10R)-6,10-dimethyl-2-(prop-1-en-2-yl)spiro[4.5]dec-6-en-8-one, (2R,5S,10R)-2-isopropenyl-6,10-dimethylspiro(4,5)-dec-6-en-8-one, (-)-(2R,5S,10R)-2-isopropenyl-6,10-dimethylspiro[4.5]dec-6-en-8-one, Spiro(4.5)dec-6-en-8-one, 6,10-dimethyl-2-(1-methylethenyl)-, (2R,5S,10R)-, UNII-HS8O8A7REZ, ()-solavetivone, SCHEMBL707134, CHEMBL465907, DTXSID00970214, C09737, Q27108304, 6,10-Dimethyl-2-(prop-1-en-2-yl)spiro[4.5]dec-6-en-8-one, ()-(2R,5S,10R)-2-isopropenyl-6,10-dimethylspiro[4.5]dec-6-en-8-one, (2R,5S,10R)-6,10-DIMETHYL-2-(1-METHYLETHENYL)SPIRO(4.5)DEC-6-EN-8-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 CC1CCC2(CCCC2)CC1
Np Classifier Class Spirovetivane sesquiterpenoids
Deep Smiles O=CC[C@@H]C)[C@]C=C6)C))CC[C@H]C5)C=C)C
Heavy Atom Count 16.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level OC1CCC2(CCCC2)CC1
Classyfire Subclass Sesquiterpenoids
Isotope Atom Count 0.0
Molecular Complexity 364.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 3.0
Iupac Name (3R,5S,6R)-6,10-dimethyl-3-prop-1-en-2-ylspiro[4.5]dec-9-en-8-one
Prediction Hob 0.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 4.0
Gsk 4 400 Rule True
Molecular Formula C15H22O
Scaffold Graph Node Bond Level O=C1C=CC2(CCCC2)CC1
Prediction Swissadme 0.0
Inchi Key FGCUSSRGQNHZRW-UMVBOHGHSA-N
Silicos It Class Soluble
Fcsp3 0.6666666666666666
Logs -4.144
Rotatable Bond Count 1.0
Logd 2.887
Synonyms 6,10-dimethyl-2-(1-methylethylenyl)spiro [4.5] dec- 6-en-8-one (solavetivone), solavetivone
Esol Class Soluble
Functional Groups C=C(C)C, CC(=O)C=C(C)C
Compound Name Solavetivone
Prediction Hob Swissadme 0.0
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 3.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -3.628808
Inchi InChI=1S/C15H22O/c1-10(2)13-5-6-15(9-13)11(3)7-14(16)8-12(15)4/h7,12-13H,1,5-6,8-9H2,2-4H3/t12-,13-,15-/m1/s1
Smiles C[C@@H]1CC(=O)C=C([C@]12CC[C@H](C2)C(=C)C)C
Nring 2.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Sesquiterpenoids