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Synopsis

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Chemistry

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Also known as: 2-palmitoyloxymethyl-5-palmitoyloxy-gamma-pyrone, Schembl13671134, Dtxsid301000694, Zinc59302121, Akos016007920, As-14788

Molecular Formula

C₃₈H₆₆O₆

Molecular Weight

618.9 g/mol

InChI Key

SGEADTGIZKXPIP-UHFFFAOYSA-N

1 2D Structure

Kojic Acid Dipalmitate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(5-hexadecanoyloxy-4-oxopyran-2-yl)methyl hexadecanoate

2.1.2 InChI

InChI=1S/C38H66O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(40)43-32-34-31-35(39)36(33-42-34)44-38(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31,33H,3-30,32H2,1-2H3

2.1.3 InChI Key

SGEADTGIZKXPIP-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCCCCCCCCCCCCCC(=O)OCC1=CC(=O)C(=CO1)OC(=O)CCCCCCCCCCCCCCC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 2-palmitoyloxymethyl-5-palmitoyloxy-gamma-pyrone

2. Schembl13671134

3. Dtxsid301000694

4. Zinc59302121

5. Akos016007920

6. As-14788

7. Cs-0152221

8. K0050

9. K-7050

10. 4-oxo-5-hydroxy-4h-pyran-2-methanol Dipalmitate

11. A864814

12. 6-[(hexadecanoyloxy)methyl]-4-oxo-4h-pyran-3-yl Hexadecanoate

2.3 Create Date

2007-02-12

3 Chemical and Physical Properties

Molecular Formula	C₃₈H₆₆O₆
Molecular Weight	618.9 g/mol
XLogP3	14.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	33
Exact Mass	618.48593982 g/mol
Monoisotopic Mass	618.48593982 g/mol
Topological Polar Surface Area	78.9 Å²
Heavy Atom Count	44
Formal Charge	0
Complexity	799
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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Kojic Acid Dipalmitate

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