Oleacein

CAT: 0926-ZFA18375-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0926-ZFA18375-02Size:10 mg

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CAS Number

149183-75-5

MDL Number

MFCD09837704

Smiles

CC=C (C=O) C (CC=O) CC (=O) OCCC1=CC (=C (C=C1) O) O

Molecular Formula

C17H20O6

Molecular Weight

320.3 g/mol

Controlled

Chemical Information

Oleacein

Oleacein is an alcohol and a member of phenols.

CAS Number	149183-75-5
PubChem CID	18684078
IUPAC Name	2-(3,4-dihydroxyphenyl)ethyl (Z)-4-formyl-3-(2-oxoethyl)hex-4-enoate
Molecular Formula	C17H20O6
Molecular Weight	320.3
XLogP	1.1
Topological Polar Surface Area	101
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	10
Heavy Atom Count	23
Formal Charge	0
Complexity	431

SMILES

C/C=C(\C=O)/C(CC=O)CC(=O)OCCC1=CC(=C(C=C1)O)O

InChI

InChI=1S/C17H20O6/c1-2-13(11-19)14(5-7-18)10-17(22)23-8-6-12-3-4-15(20)16(21)9-12/h2-4,7,9,11,14,20-21H,5-6,8,10H2,1H3/b13-2+

InChIKey

XLPXUPOZUYGVPD-XNJYKOPJSA-N

Chemical Structure

2D Structure

CAS: 149183-75-5

CID: 18684078

Formula: C17H20O6

MW: 320.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	320.3
XLogP3	1.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	10
Exact Mass	320.12598835
Monoisotopic Mass	320.12598835
Topological Polar Surface Area	101 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	431
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
MBS5787277	Oleacein
461515-01	Oleacein, 90%