Isopentyl β-D-glucuronide

CAT: 0862-GC8307-1mgSize: 1 mgDry Ice: NoHazardous: No

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CAT#:0862-GC8307-1mgSize:1 mg

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CAS Number

80712-92-1

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Chemical Information

Isopentyl beta-D-glucuronide

CAS Number	80712-92-1
PubChem CID	163339382
IUPAC Name	(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(3-methylbutoxy)oxane-2-carboxylic acid
Molecular Formula	C11H20O7
Molecular Weight	264.27
XLogP	-0.1
Topological Polar Surface Area	116
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Heavy Atom Count	18
Formal Charge	0
Complexity	281

SMILES

CC(C)CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O

InChI

InChI=1S/C11H20O7/c1-5(2)3-4-17-11-8(14)6(12)7(13)9(18-11)10(15)16/h5-9,11-14H,3-4H2,1-2H3,(H,15,16)/t6-,7-,8+,9-,11+/m0/s1

InChIKey

IOCZSWLOBRZGMY-ZCLKDUABSA-N

Chemical Structure

2D Structure

CAS: 80712-92-1

CID: 163339382

Formula: C11H20O7

MW: 264.27

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	264.27
XLogP3	-0.1
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Exact Mass	264.12090297
Monoisotopic Mass	264.12090297
Topological Polar Surface Area	116 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	281
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
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
GC6339-5mg	Isopentyl-d11 β-D-glucuronide
GC6339-2mg	Isopentyl-d11 β-D-glucuronide
GC6339-1mg	Isopentyl-d11 β-D-glucuronide
GC6339-10mg	Isopentyl-d11 β-D-glucuronide
GC1362-1mg	Isobutyl β-D-glucuronide
GC1783-2mg	Fenofibryl D-glucuronide
GC1362-5mg	Isobutyl β-D-glucuronide
GC1783-1mg	Fenofibryl D-glucuronide
GC6170-100mg	Acetaminophen D-glucuronide
GC1362-2mg	Isobutyl β-D-glucuronide

Catalog	Name
BICL2331-01	Isopentyl ß-D-glucuronide
BICL2324-01	Isopentyl-d11 ß-D-glucuronide
GTR19227762	Isopentyl b-D-glucoside
GRA94515	2- (Hydroxymethyl) -1-isopentyl-1H-benzo[D]imidazole-5-carbonitrile
TRC-I821885-5G	Isopentyl Mesylate
02901-82	Isopentyl Nitrite
OR1013600-01	Isopentyl Cinnamate
I08030-01	Isopentyl benzoate
I08410	Isopentyl nitrate
B7890-100	Isopentyl acetate