Coretinphencone

CAT: 0127-BUP01864-02Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP01864-02Size:5 mg

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CAS Number

1631711-77-7

Purity

=98%

Smiles

O([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2=C(O)C(O)=C(C(C)=O)C=C2

Chemical Information

Coretinphencone

CAS Number	1631711-77-7
PubChem CID	90468446
IUPAC Name	1-[2,3-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
Molecular Formula	C14H18O9
Molecular Weight	330.29
XLogP	-0.8
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=C1)O[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)6-2-3-7(10(18)9(6)17)22-14-13(21)12(20)11(19)8(4-15)23-14/h2-3,8,11-15,17-21H,4H2,1H3/t8-,11-,12+,13-,14-/m1/s1

InChIKey

IYOWHSWFFIPSDK-LNNRFACYSA-N

Chemical Structure

2D Structure

CAS: 1631711-77-7

CID: 90468446

Formula: C14H18O9

MW: 330.29

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	330.29
XLogP3	-0.8
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
MBS3617911-01	Coretinphencone