Robtin

CAT: 0926-EAA38234-05Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-EAA38234-05Size:50 mg

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CAS Number

4382-34-7

MDL Number

MFCD20274686

Smiles

C1C (OC2=C (C1=O) C=CC (=C2) O) C3=CC (=C (C (=C3) O) O) O

Molecular Formula

C15H12O6

Molecular Weight

288.25 g/mol

Controlled

Chemical Information

Robtin

(2S)-7-hydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydro-1-benzopyran-4-one has been reported in Robinia pseudoacacia with data available.

CAS Number	4382-34-7
PubChem CID	90472843
IUPAC Name	(2S)-7-hydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one
Molecular Formula	C15H12O6
Molecular Weight	288.25
XLogP	1.5
Topological Polar Surface Area	107
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	1
Heavy Atom Count	21
Formal Charge	0
Complexity	388

SMILES

C1[C@H](OC2=C(C1=O)C=CC(=C2)O)C3=CC(=C(C(=C3)O)O)O

InChI

InChI=1S/C15H12O6/c16-8-1-2-9-10(17)6-13(21-14(9)5-8)7-3-11(18)15(20)12(19)4-7/h1-5,13,16,18-20H,6H2/t13-/m0/s1

InChIKey

RZPNYDYGMFMXLQ-ZDUSSCGKSA-N

Chemical Structure

2D Structure

CAS: 4382-34-7

CID: 90472843

Formula: C15H12O6

MW: 288.25

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	288.25
XLogP3	1.5
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	1
Exact Mass	288.06338810
Monoisotopic Mass	288.06338810
Topological Polar Surface Area	107 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	388
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
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
CAA67965-01	Robtein
OR34983-01	Robinin

Catalog	Name
TBW00647	Robtin