Eribulin Impurity 1

CAT: 1596-AR-E01695-02Size: 25 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-E01695-02Size:25 Units

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CAS Number

185411-12-5

Synonyms

Methyl 3- (trimethylsilyl) pent-4-enoate; Methyl (±) -3- (trimethylsilyl) -4-pentenoate

Molecular Formula

C9H18O2Si

Molecular Weight

186.33

API Name

Eribulin

Chemical Information

Methyl 3-(trimethylsilyl)-4-pentenoate

CAS Number	185411-12-5
PubChem CID	3385579
IUPAC Name	methyl 3-trimethylsilylpent-4-enoate
Molecular Formula	C9H18O2Si
Molecular Weight	186.32
Topological Polar Surface Area	26.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Heavy Atom Count	12
Formal Charge	0
Complexity	170

SMILES

COC(=O)CC(C=C)[Si](C)(C)C

InChI

InChI=1S/C9H18O2Si/c1-6-8(12(3,4)5)7-9(10)11-2/h6,8H,1,7H2,2-5H3

InChIKey

DJXDHDYQDMVTPZ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 185411-12-5

CID: 3385579

Formula: C9H18O2Si

MW: 186.32

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	186.32
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Exact Mass	186.107606347
Monoisotopic Mass	186.107606347
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	170
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