Kissoone A

CAT: 0931-T81981-02Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0931-T81981-02Size:50 mg

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CAS Number

903559-01-3

Bioactivity

Kissoone A (compound 1), a sesquiterpene featuring a three-membered ring structure, has been isolated from valerian root [1].

Smiles

CC1(C)[C@]2([C@@]1(/C=C\C(=O)CC\C=C(\C)/CC2)[H])[H]

Molecular Formula

C15H22O

Molecular Weight

218.33

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

Kissoones A

Kissoones A is a cyclic ketone.

CAS Number	903559-01-3
PubChem CID	42608139
IUPAC Name	(1S,2Z,7Z,11R)-8,12,12-trimethylbicyclo[9.1.0]dodeca-2,7-dien-4-one
Molecular Formula	C15H22O
Molecular Weight	218.33
XLogP	3.4
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	346

SMILES

C/C/1=C/CCC(=O)/C=C\[C@H]2[C@H](C2(C)C)CC1

InChI

InChI=1S/C15H22O/c1-11-5-4-6-12(16)8-10-14-13(9-7-11)15(14,2)3/h5,8,10,13-14H,4,6-7,9H2,1-3H3/b10-8-,11-5-/t13-,14+/m1/s1

InChIKey

WCZCSOXIWRFHNZ-UPQREJAMSA-N

Chemical Structure

2D Structure

CAS: 903559-01-3

CID: 42608139

Formula: C15H22O

MW: 218.33

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	218.33
XLogP3	3.4
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	346
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
HY-N12172	Kissoone A
HY-N12170-01	Kissoone C