Iriflophenone

CAT: 0926-CCA59110-02Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0926-CCA59110-02Size:5 mg

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CAS Number

52591-10-3

MDL Number

MFCD20260852

Smiles

C1=CC (=CC=C1C (=O) C2=C (C=C (C=C2O) O) O) O

Molecular Formula

C13H10O5

Molecular Weight

246.21 g/mol

Controlled

Chemical Information

Iriflophenone

2-(4-hydroxybenzoyl)benzene-1,3,5-triol has been reported in Iris potaninii, Iris domestica, and Aquilaria sinensis with data available.

CAS Number	52591-10-3
PubChem CID	11311158
IUPAC Name	(4-hydroxyphenyl)-(2,4,6-trihydroxyphenyl)methanone
Molecular Formula	C13H10O5
Molecular Weight	246.21
XLogP	2.4
Topological Polar Surface Area	98
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Heavy Atom Count	18
Formal Charge	0
Complexity	286

SMILES

C1=CC(=CC=C1C(=O)C2=C(C=C(C=C2O)O)O)O

InChI

InChI=1S/C13H10O5/c14-8-3-1-7(2-4-8)13(18)12-10(16)5-9(15)6-11(12)17/h1-6,14-17H

InChIKey

AOJWDTJDEGSHOA-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 52591-10-3

CID: 11311158

Formula: C13H10O5

MW: 246.21

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	246.21
XLogP3	2.4
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	246.05282342
Monoisotopic Mass	246.05282342
Topological Polar Surface Area	98 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	286
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
TN1768-01	Iriflophenone
HY-N4010R	Iriflophenone (Standard)
TB01335	Iriflophenone 2-O-rhamnoside
M23258-01	Iriflophenone 3-C-glucoside
HY-N4009	Iriflophenone 2-O-α-rhamnoside
HY-N4008R	Iriflophenone 3-C-glucoside (Standard)
TRC-I213940-100MG	Iriflophenone 3-C-b-D-Glucopyranoside
380501	Iriflophenone 3-C-beta-D-glucopyranoside