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Aristola-1(10),8-dien-2-one

PubChem CID: 101297625

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Compound Synonyms Aristola-1(10),8-dien-2-one, 22391-34-0, (1Ar,7R,7aR,7bS)-1,1,7,7a-tetramethyl-1a,6,7,7b-tetrahydrocyclopropa[a]naphthalen-5-one, 1(10),8-Aristoladien-2-one, HY-N8990, AKOS040761372, FS-6883, DA-50694, CS-0149497, E89057, (1aR,7R,7aR,7bS)-1,1,7,7a-tetramethyl-1aH,6H,7H,7bH-cyclopropa[a]naphthalen-5-one
Topological Polar Surface Area 17.1
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 16.0
Isotope Atom Count 0.0
Molecular Complexity 427.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name (1aR,7R,7aR,7bS)-1,1,7,7a-tetramethyl-1a,6,7,7b-tetrahydrocyclopropa[a]naphthalen-5-one
Prediction Hob 1.0
Xlogp 3.1
Molecular Formula C15H20O
Prediction Swissadme 0.0
Inchi Key FAGPISMIHLVLSK-JWFUOXDNSA-N
Fcsp3 0.6666666666666666
Logs -4.662
Rotatable Bond Count 0.0
Logd 3.099
Compound Name Aristola-1(10),8-dien-2-one
Prediction Hob Swissadme 0.0
Exact Mass 216.151
Formal Charge 0.0
Monoisotopic Mass 216.151
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 216.32
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Esol -3.1090088
Inchi InChI=1S/C15H20O/c1-9-7-11(16)8-10-5-6-12-13(14(12,2)3)15(9,10)4/h5-6,8-9,12-13H,7H2,1-4H3/t9-,12-,13+,15+/m1/s1
Smiles C[C@@H]1CC(=O)C=C2[C@]1([C@H]3[C@H](C3(C)C)C=C2)C
Nring 3.0
Defined Bond Stereocenter Count 0.0