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80876-59-1 | L-Idaric-1,4-lactone
CAS No: 80876-59-1 Catalog No: AG005IAU MDL No:
Product Description
Catalog Number:
AG005IAU
Chemical Name:
L-Idaric-1,4-lactone
CAS Number:
80876-59-1
Molecular Formula:
C6H8O7
Molecular Weight:
192.1235
IUPAC Name:
2-[(2S,3S,4S)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetic acid
InChI:
InChI=1S/C6H8O7/c7-1-2(8)6(12)13-4(1)3(9)5(10)11/h1-4,7-9H,(H,10,11)/t1-,2-,3?,4-/m0/s1
InChI Key:
XECPAIJNBXCOBO-IXAJELJRSA-N
SMILES:
OC(=O)C([C@H]1OC(=O)[C@H]([C@@H]1O)O)O
Properties
Complexity:
237
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
192.027g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
192.123g/mol
Monoisotopic Mass:
192.027g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
124A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.8
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