β, β-Dimethylacrylshikonin

CAT: 1299-RM-S261002-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-S261002-01Size:10 mg

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CAS Number

24502-79-2

Synonyms

(R) -1- (5,8-dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl) -4-methylpent-3-en-1-yl 3-methylbut-2-enoate

Molecular Formula

C21H22O6

Molecular Weight

370.4

Target Alternative Name

Shikonin

Product Name Synonym

(R) -1- (5,8-dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl) -4-methylpent-3-en-1-yl 3-methylbut-2-enoate

Chemical Information

beta,beta-Dimethylacrylshikonin

Beta,beta-Dimethylacrylshikonin is a hydroxy-1,4-naphthoquinone.

CAS Number	24502-79-2
PubChem CID	479499
IUPAC Name	[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-methylbut-2-enoate
Molecular Formula	C21H22O6
Molecular Weight	370.4
XLogP	5
Topological Polar Surface Area	101
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Heavy Atom Count	27
Formal Charge	0
Complexity	706

SMILES

CC(=CC[C@H](C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C=C(C)C)C

InChI

InChI=1S/C21H22O6/c1-11(2)5-8-17(27-18(25)9-12(3)4)13-10-16(24)19-14(22)6-7-15(23)20(19)21(13)26/h5-7,9-10,17,22-23H,8H2,1-4H3/t17-/m1/s1

InChIKey

BATBOVZTQBLKIL-QGZVFWFLSA-N

Chemical Structure

2D Structure

CAS: 24502-79-2

CID: 479499

Formula: C21H22O6

MW: 370.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	370.4
XLogP3	5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Exact Mass	370.14163842
Monoisotopic Mass	370.14163842
Topological Polar Surface Area	101 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	706
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
MBS5750373	Dimethylacrylshikonin
T3S2344-01	β, β-Dimethylacrylshikonin
BUP00033-01	SS, ß-Dimethylacrylshikonin
MBS5750671	beta, beta-dimethylacrylshikonin
300008	Beta, beta-Dimethylacrylshikonin (Beta, beta-DimethylacrylAlkannin)