Aristolone

CAT: 0127-BUP00091-02Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP00091-02Size:5 mg

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CAS Number

25274-27-5

Synonyms

Aristofone

Purity

=98%

Smiles

[H][C@@]12C(=O)C=C3CCC[C@@H](C)[C@]3(C)[C@]1([H])C2(C)C

Chemical Information

Aristolone

Aristol-9-en-8-one has been reported in Chondrophycus papillosus, Cryptocarya amygdalina, and other organisms with data available.

CAS Number	25274-27-5
PubChem CID	165536
IUPAC Name	(1aR,7R,7aR,7bS)-1,1,7,7a-tetramethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one
Molecular Formula	C15H22O
Molecular Weight	218.33
XLogP	3.6
Topological Polar Surface Area	17.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Heavy Atom Count	16
Formal Charge	0
Complexity	390

SMILES

C[C@@H]1CCCC2=CC(=O)[C@@H]3[C@H]([C@@]12C)C3(C)C

InChI

InChI=1S/C15H22O/c1-9-6-5-7-10-8-11(16)12-13(14(12,2)3)15(9,10)4/h8-9,12-13H,5-7H2,1-4H3/t9-,12-,13+,15+/m1/s1

InChIKey

UGVIZCBJCSXBCJ-JWFUOXDNSA-N

Chemical Structure

2D Structure

CAS: 25274-27-5

CID: 165536

Formula: C15H22O

MW: 218.33

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	218.33
XLogP3	3.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	218.167065321
Monoisotopic Mass	218.167065321
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	390
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes