Toddaculin

CAT: 0127-BUP20775-02Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP20775-02Size:5 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

4335-12-0

Purity

=98%

Smiles

O=C1OC2=C3C=CC(OC3=C(C(=O)C(C)C)C(O)=C2C(=C1)C=4C=CC=CC4)(C)C

Chemical Information

Toddaculin

2H-1-Benzopyran-2-one, 5,7-dimethoxy-6-(3-methyl-2-butenyl)- has been reported in Toddalia asiatica and Zanthoxylum asiaticum with data available.

CAS Number	4335-12-0
PubChem CID	5321960
IUPAC Name	5,7-dimethoxy-6-(3-methylbut-2-enyl)chromen-2-one
Molecular Formula	C16H18O4
Molecular Weight	274.31
XLogP	3.8
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	409

SMILES

CC(=CCC1=C(C=C2C(=C1OC)C=CC(=O)O2)OC)C

InChI

InChI=1S/C16H18O4/c1-10(2)5-6-11-13(18-3)9-14-12(16(11)19-4)7-8-15(17)20-14/h5,7-9H,6H2,1-4H3

InChIKey

KRQHZFHWEAJPNO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 4335-12-0

CID: 5321960

Formula: C16H18O4

MW: 274.31

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	274.31
XLogP3	3.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	274.12050905
Monoisotopic Mass	274.12050905
Topological Polar Surface Area	44.8 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	409
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
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
HY-N9359-01	Toddaculin