Myrciaphenone A

CAT: 0926-BBA08954-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0926-BBA08954-01Size:10 mg

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CAS Number

26089-54-3

Smiles

CC (=O) C1=C (C=C (C=C1OC2C (C (C (C (O2) CO) O) O) O) O) O

Molecular Formula

C14H18O9

Molecular Weight

330.29 g/mol

Controlled

Chemical Information

Myrciaphenone A

2-Acetyl-3,5-dihydroxyphenyl hexopyranoside has been reported in Myrcia multiflora, Eucalyptus globulus, and other organisms with data available.

CAS Number	26089-54-3
PubChem CID	179470
IUPAC Name	1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
Molecular Formula	C14H18O9
Molecular Weight	330.29
XLogP	-1
Topological Polar Surface Area	157
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	4
Heavy Atom Count	23
Formal Charge	0
Complexity	417

SMILES

CC(=O)C1=C(C=C(C=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O

InChI

InChI=1S/C14H18O9/c1-5(16)10-7(18)2-6(17)3-8(10)22-14-13(21)12(20)11(19)9(4-15)23-14/h2-3,9,11-15,17-21H,4H2,1H3/t9-,11-,12+,13-,14-/m1/s1

InChIKey

GFKQVLKFPJGJEP-RGCYKPLRSA-N

Chemical Structure

2D Structure

CAS: 26089-54-3

CID: 179470

Formula: C14H18O9

MW: 330.29

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	330.29
XLogP3	-1
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	4
Exact Mass	330.09508215
Monoisotopic Mass	330.09508215
Topological Polar Surface Area	157 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	417
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
HY-N8738-01	Myrciaphenone A
TBZ1699	Myrciaphenone B