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Oleacein, 90%

CAT: 0572-TRC-O524550-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-O524550-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
149183-75-5
Synonyms
(3S,4E)-4-Formyl-3-(2-oxoethyl)-4-hexenoic Acid 2-(3,4-Dihydroxyphenyl)ethyl Ester; [S-(E)]-4-Formyl-3-(2-oxoethyl)-4-hexenoic Acid 2-(3,4-Dihydroxyphenyl)ethyl Ester
Hazard Statement
No Data Available
Smiles
C\C=C(\C=O)/[C@@H](CC=O)CC(=O)OCCc1ccc(O)c(O)c1
Molecular Formula
C17H20O6
Molecular Weight
320.34
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-/t14-/m0/s1
Additionnal Information
IUPAC name: 2-(3,4-dihydroxyphenyl)ethyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Oleacein

Oleacein is an alcohol and a member of phenols.

CAS Number149183-75-5
PubChem CID18684078
IUPAC Name2-(3,4-dihydroxyphenyl)ethyl (Z)-4-formyl-3-(2-oxoethyl)hex-4-enoate
Molecular FormulaC17H20O6
Molecular Weight320.3
XLogP1.1
Topological Polar Surface Area101
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Heavy Atom Count23
Formal Charge0
Complexity431
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
2D structure of Oleacein
CAS: 149183-75-5
CID: 18684078
Formula: C17H20O6
MW: 320.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight320.3
XLogP31.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Exact Mass320.12598835
Monoisotopic Mass320.12598835
Topological Polar Surface Area101 Ų
Heavy Atom Count23
Formal Charge0
Complexity431
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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