1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-hydroxy-3-methyl-2-(113C)methyl-(213C)2H-furan-5-one

2.1.2 InChI

InChI=1S/C6H8O3/c1-3-4(2)9-6(8)5(3)7/h4,7H,1-2H3/i2+1,4+1

2.1.3 InChI Key

UNYNVICDCJHOPO-NDLBAUGKSA-N

2.1.4 Canonical SMILES

CC1C(=C(C(=O)O1)O)C

2.1.5 Isomeric SMILES

CC1=C(C(=O)O[13CH]1[13CH3])O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 156420-66-5

2. 4-hydroxy-3-methyl-2-(113c)methyl-(213c)2h-furan-5-one

3. J-009301

4. 3-hydroxy-4-methyl-5-methyl-13c-2(5h)-furanone-5-13c, 99 Atom % 13c, 95% (cp)

2.3 Create Date

2013-05-17

3 Chemical and Physical Properties

Molecular Formula	C₆H₈O₃
Molecular Weight	130.11 g/mol
XLogP3	0.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	130.05405378 g/mol
Monoisotopic Mass	130.05405378 g/mol
Topological Polar Surface Area	46.5 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	181
Isotope Atom Count	2
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Sugar Lactone 5-13C, 5-Methyl-13C