Amaronol B

CAT: 0926-BJA56102-02Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0926-BJA56102-02Size:5 mg

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CAS Number

226561-02-0

MDL Number

MFCD20260455

Smiles

COC1=C (C=C (C=C1O) CC2 (C (=O) C3=C (C=C (C=C3O2) O) O) O) O

Molecular Formula

C16H14O8

Molecular Weight

334.28 g/mol

Controlled

Chemical Information

Amaronol B

(-)-2-((3,5-Dihydroxy-4-methoxyphenyl)methyl)-2,4,6-trihydroxy-3(2H)-benzofuranone is a member of aurones.

CAS Number	226561-02-0
PubChem CID	485522
IUPAC Name	2-[(3,5-dihydroxy-4-methoxyphenyl)methyl]-2,4,6-trihydroxy-1-benzofuran-3-one
Molecular Formula	C16H14O8
Molecular Weight	334.28
XLogP	1.8
Topological Polar Surface Area	137
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	3
Heavy Atom Count	24
Formal Charge	0
Complexity	473

SMILES

COC1=C(C=C(C=C1O)CC2(C(=O)C3=C(C=C(C=C3O2)O)O)O)O

InChI

InChI=1S/C16H14O8/c1-23-14-10(19)2-7(3-11(14)20)6-16(22)15(21)13-9(18)4-8(17)5-12(13)24-16/h2-5,17-20,22H,6H2,1H3

InChIKey

YCDTYNVODFTPCZ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 226561-02-0

CID: 485522

Formula: C16H14O8

MW: 334.28

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	334.28
XLogP3	1.8
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	3
Exact Mass	334.06886740
Monoisotopic Mass	334.06886740
Topological Polar Surface Area	137 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	473
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
TN5441	Amaronol A
CS-BT-00203	Amaronol B