3BDO

CAT: 0607-BA2740-50Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0607-BA2740-50Size:50 mg

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CAS Number

890405-51-3

Form

Solid-liquid mixture

Molecular Formula

C18H17NO5

Molecular Weight

327.33

Shipping Conditions

Blue ice

Storage Conditions

-20°C.

Chemical Information

3-benzyl-5-((2-nitrophenoxy)methyl)dihydrofuran-2(3H)-one

3BDO is an organic molecular entity. It has a role as an autophagy inhibitor.

CAS Number	890405-51-3
PubChem CID	16216349
IUPAC Name	3-benzyl-5-[(2-nitrophenoxy)methyl]oxolan-2-one
Molecular Formula	C18H17NO5
Molecular Weight	327.3
XLogP	3.7
Topological Polar Surface Area	81.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Heavy Atom Count	24
Formal Charge	0
Complexity	443

SMILES

C1C(C(=O)OC1COC2=CC=CC=C2[N+](=O)[O-])CC3=CC=CC=C3

InChI

InChI=1S/C18H17NO5/c20-18-14(10-13-6-2-1-3-7-13)11-15(24-18)12-23-17-9-5-4-8-16(17)19(21)22/h1-9,14-15H,10-12H2

InChIKey

AXPZIVKEZRHGAS-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 890405-51-3

CID: 16216349

Formula: C18H17NO5

MW: 327.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	327.3
XLogP3	3.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	327.11067264
Monoisotopic Mass	327.11067264
Topological Polar Surface Area	81.4 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	443
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes