Neocnidilide

CAT: 0127-BUP00536-02Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP00536-02Size:5 mg

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CAS Number

4567-33-3

Purity

=98%

Smiles

C(CCC)[C@H]1[C@]2(C(C(=O)O1)=CCCC2)[H]

Chemical Information

Neocnidilide

Neocnidilide is a gamma-lactone.

CAS Number	4567-33-3
PubChem CID	3083857
IUPAC Name	(3S,3aR)-3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one
Molecular Formula	C12H18O2
Molecular Weight	194.27
XLogP	3.3
Topological Polar Surface Area	26.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Heavy Atom Count	14
Formal Charge	0
Complexity	255

SMILES

CCCC[C@H]1[C@@H]2CCCC=C2C(=O)O1

InChI

InChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h7,9,11H,2-6,8H2,1H3/t9-,11+/m1/s1

InChIKey

UPJFTVFLSIQQAV-KOLCDFICSA-N

Chemical Structure

2D Structure

CAS: 4567-33-3

CID: 3083857

Formula: C12H18O2

MW: 194.27

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	194.27
XLogP3	3.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	194.130679813
Monoisotopic Mass	194.130679813
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	255
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
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
GTR19260731	Neocnidilide