Iliparcil

CAT: 0127-BUP03581-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP03581-02Size:10 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

137214-72-3

Purity

=95%

Smiles

C(C)C=1C=2C(=CC(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)CS3)=CC2)OC(=O)C1

Chemical Information

Iliparcil

structure in first source

CAS Number	137214-72-3
PubChem CID	196889
IUPAC Name	4-ethyl-7-[(2R,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxychromen-2-one
Molecular Formula	C16H18O6S
Molecular Weight	338.4
XLogP	1
Topological Polar Surface Area	122
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Heavy Atom Count	23
Formal Charge	0
Complexity	481

SMILES

CCC1=CC(=O)OC2=C1C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H](CS3)O)O)O

InChI

InChI=1S/C16H18O6S/c1-2-8-5-13(18)22-12-6-9(3-4-10(8)12)21-16-15(20)14(19)11(17)7-23-16/h3-6,11,14-17,19-20H,2,7H2,1H3/t11-,14+,15-,16-/m1/s1

InChIKey

AJPYMAXBUCUFLQ-MSQAHXEGSA-N

Chemical Structure

2D Structure

CAS: 137214-72-3

CID: 196889

Formula: C16H18O6S

MW: 338.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	338.4
XLogP3	1
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Exact Mass	338.08240946
Monoisotopic Mass	338.08240946
Topological Polar Surface Area	122 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	481
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
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
GTR19213440-01	Iliparcil