Alloimperatorin

CAT: 0127-BUP20755-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP20755-01Size:1 mg

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CAS Number

642-05-7

Synonyms

Prangenidin

Purity

=98%

Smiles

[H][C@@]12C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@]1([H])[C@@](C)(O)C[C@H]2OC(=O)c1cc(OC)c(O)c(OC)c1

Chemical Information

Alloimperatorin

Alloimperatorin is a member of psoralens.

CAS Number	642-05-7
PubChem CID	69502
IUPAC Name	9-hydroxy-4-(3-methylbut-2-enyl)furo[3,2-g]chromen-7-one
Molecular Formula	C16H14O4
Molecular Weight	270.28
XLogP	3.9
Topological Polar Surface Area	59.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Heavy Atom Count	20
Formal Charge	0
Complexity	449

SMILES

CC(=CCC1=C2C=CC(=O)OC2=C(C3=C1C=CO3)O)C

InChI

InChI=1S/C16H14O4/c1-9(2)3-4-10-11-5-6-13(17)20-16(11)14(18)15-12(10)7-8-19-15/h3,5-8,18H,4H2,1-2H3

InChIKey

KDXVVZMYSLWJMA-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 642-05-7

CID: 69502

Formula: C16H14O4

MW: 270.28

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	270.28
XLogP3	3.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	270.08920892
Monoisotopic Mass	270.08920892
Topological Polar Surface Area	59.7 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	449
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
AB1990	Alloimperatorin