Barbatic acid

CAT: 0926-SAA63616-03Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0926-SAA63616-03Size:10 mg

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CAS Number

17636-16-7

Smiles

CC1=CC (=C (C (=C1C (=O) OC2=C (C (=C (C (=C2) C) C (=O) O) O) C) O) C) OC

Molecular Formula

C19H20O7

Molecular Weight

360.4 g/mol

Controlled

Chemical Information

Barbatic acid

Barbatic acid is a carbonyl compound.

CAS Number	17636-16-7
PubChem CID	167666
IUPAC Name	2-hydroxy-4-(2-hydroxy-4-methoxy-3,6-dimethylbenzoyl)oxy-3,6-dimethylbenzoic acid
Molecular Formula	C19H20O7
Molecular Weight	360.4
XLogP	4.7
Topological Polar Surface Area	113
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Heavy Atom Count	26
Formal Charge	0
Complexity	522

SMILES

CC1=CC(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2)C)C(=O)O)O)C)O)C)OC

InChI

InChI=1S/C19H20O7/c1-8-7-13(11(4)16(20)14(8)18(22)23)26-19(24)15-9(2)6-12(25-5)10(3)17(15)21/h6-7,20-21H,1-5H3,(H,22,23)

InChIKey

NMKBRSYSHBPUPY-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 17636-16-7

CID: 167666

Formula: C19H20O7

MW: 360.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	360.4
XLogP3	4.7
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Exact Mass	360.12090297
Monoisotopic Mass	360.12090297
Topological Polar Surface Area	113 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	522
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
FR11870-01	Ribonucleic acid free acid
G-3600-01	D-Glucuronic acid, free acid
HXC53910	Acid-PEG2-SS-PEG2-acid
HXC88802-01	(3R) -3-Aminodecanoic acid, trifluoroacetic acid
YGA93275-01	Gambogenic acid
YEA13505-01	Uncaric acid
SEA02059-01	Anwuweizonic acid
SCA90519	Perfluorohexadecanoic acid
SAA99042-01	Oleanonic acid
RQB26022-01	Kadsuracoccinic acid A

Catalog	Name
T82921-01	Barbatic acid
OR1071368-01	Acid-apeg6-acid
MBS6083807-01	Medronic Acid (Methylenebiphosphonic Acid, Methylenediphosphonic Acid, Methanebisphosphonic Acid, Methanediphosphonic Acid, MDP)
L2500-01	Lipoic Acid (Thioctic Acid, (±) -α-Lipoic Acid)
041005	Cacodylic Acid (dimethylarsonic acid, dimethylarsinic acid)
MBS641082-01	Lipoic Acid (Thioctic Acid, Alpha Lipoic Acid)
O8099-01	Oxalacetic Acid (Oxaloacetic acid)
275335-01	Ethylenediaminediacetic acid dipropionic acid
MBS6036559-01	a-Lipoic Acid (Thioctic Acid)
MBS651473-01	Ambuic acid ((+)-Ambuic acid)