SS, ß-Dimethylacrylalkannin

CAT: 0127-BUP04535-01Size: 5 mgDry Ice: NoHazardous: No

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CAS Number

34539-65-6

Purity

=95%

Smiles

CC(C)=CC[C@H](OC(=O)C=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O

Chemical Information

Alkannin beta,beta-dimethylacrylate

Alkannin beta,beta-dimethylacrylate is a hydroxy-1,4-naphthoquinone.

CAS Number	34539-65-6
PubChem CID	442720
IUPAC Name	[(1S)-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-/m0/s1

InChIKey

BATBOVZTQBLKIL-KRWDZBQOSA-N

Chemical Structure

2D Structure

CAS: 34539-65-6

CID: 442720

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
M20433-01	Ββ-Dimethylacrylalkannin
300191	Dimethylacrylalkannin, β, β-
T5703-01	Dimethylacrylalkannin
HY-N5112A-01	β, β-Dimethylacrylalkannin
TB0635-0100	β,β-Dimethylacrylalkannin
371372	Dimethylacrylalkannin, β, β- discontinued
HY-N5112AR	β, β-Dimethylacrylalkannin (Standard)
MBS3610419-01	betabeta-Dimethylacrylalkannin
FD145211-01	Beta, beta-Dimethylacrylalkannin
MBS5752058	beta,beta-Dimethylacrylalkannin