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75081-72-0 | METHYL (3R,4S,5R)-3,4,5,6-TETRAHYDROXY-2-OXO-HEXANOATE
CAS No: 75081-72-0 Catalog No: AG0056S0 MDL No:
Product Description
Catalog Number:
AG0056S0
Chemical Name:
METHYL (3R,4S,5R)-3,4,5,6-TETRAHYDROXY-2-OXO-HEXANOATE
CAS Number:
75081-72-0
Molecular Formula:
C7H12O7
Molecular Weight:
208.1660
IUPAC Name:
methyl (3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoate
InChI:
InChI=1S/C7H12O7/c1-14-7(13)6(12)5(11)4(10)3(9)2-8/h3-5,8-11H,2H2,1H3/t3-,4+,5-/m1/s1
InChI Key:
KPHIBLNUVRGOGU-MROZADKFSA-N
SMILES:
COC(=O)C(=O)[C@@H]([C@H]([C@@H](CO)O)O)O
Properties
Complexity:
214
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
208.058g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
208.166g/mol
Monoisotopic Mass:
208.058g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
124A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-2.5
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