Dehydrocoumurrayin

CAT: 0013-GTR19277918-02Size: 2 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19277918-02Size:2 mg

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Description

Dehydrocoumurrayin is a high-purity biochemical reagent suitable for biochemical experiments and drug synthesis research.

CAS Number

106940-77-6

Smiles

COC1=CC (OC) =C2C=CC (=O) OC2=C1\C=C\C (C) =C

Molecular Formula

C16H16O4

Molecular Weight

272.3

Notes

For research use only.

Chemical Information

5,7-dimethoxy-8-[(1E)-3-methylbuta-1,3-dienyl]chromen-2-one

8-(3-Methyl-1,3-butadiene-1-yl)-5,7-dimethoxy-2H-1-benzopyran-2-one has been reported in Murraya alata with data available.

CAS Number	106940-77-6
PubChem CID	14503616
IUPAC Name	5,7-dimethoxy-8-[(1E)-3-methylbuta-1,3-dienyl]chromen-2-one
Molecular Formula	C16H16O4
Molecular Weight	272.29
XLogP	3.9
Topological Polar Surface Area	44.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Heavy Atom Count	20
Formal Charge	0
Complexity	438

SMILES

CC(=C)/C=C/C1=C(C=C(C2=C1OC(=O)C=C2)OC)OC

InChI

InChI=1S/C16H16O4/c1-10(2)5-6-11-13(18-3)9-14(19-4)12-7-8-15(17)20-16(11)12/h5-9H,1H2,2-4H3/b6-5+

InChIKey

XUEBXQXWALAJLA-AATRIKPKSA-N

Chemical Structure

2D Structure

CAS: 106940-77-6

CID: 14503616

Formula: C16H16O4

MW: 272.29

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	272.29
XLogP3	3.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	272.10485899
Monoisotopic Mass	272.10485899
Topological Polar Surface Area	44.8 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	438
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes