Variegatic acid

CAT: 0013-GTR19210092-02Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19210092-02Size:50 mg

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Description

Variegatic acid

CAS Number

20988-30-1

Smiles

C (\C (O) =O) (=C/1\C (O) =C (C (=O) O1) C2=CC (O) =C (O) C=C2) /C3=CC (O) =C (O) C=C3

Molecular Formula

C18H12O9

Molecular Weight

372.28

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

(alphaE)-alpha-(4-(3,4-Dihydroxyphenyl)-3-hydroxy-5-oxo-2(5H)-furanylidene)-3,4-dihydroxybenzeneacetic acid

Variegatic acid is a member of catechols.

CAS Number	20988-30-1
PubChem CID	101967051
IUPAC Name	(2E)-2-(3,4-dihydroxyphenyl)-2-[4-(3,4-dihydroxyphenyl)-3-hydroxy-5-oxofuran-2-ylidene]acetic acid
Molecular Formula	C18H12O9
Molecular Weight	372.3
XLogP	1.2
Topological Polar Surface Area	165
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	3
Heavy Atom Count	27
Formal Charge	0
Complexity	695

SMILES

C1=CC(=C(C=C1C2=C(/C(=C(/C3=CC(=C(C=C3)O)O)\C(=O)O)/OC2=O)O)O)O

InChI

InChI=1S/C18H12O9/c19-9-3-1-7(5-11(9)21)13-15(23)16(27-18(13)26)14(17(24)25)8-2-4-10(20)12(22)6-8/h1-6,19-23H,(H,24,25)/b16-14+

InChIKey

MRRYHTCWZKZVIH-JQIJEIRASA-N

Chemical Structure

2D Structure

CAS: 20988-30-1

CID: 101967051

Formula: C18H12O9

MW: 372.3

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	372.3
XLogP3	1.2
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	3
Exact Mass	372.04813196
Monoisotopic Mass	372.04813196
Topological Polar Surface Area	165 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	695
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

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Variegatic acid

Chemical Information

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