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161578-47-8 | 1,5-Cyclohexadiene-1,4-dicarboxylic acid, 3,4-dihydroxy-, (3S,4R)-
CAS No: 161578-47-8 Catalog No: AG001VP0 MDL No:
Product Description
Catalog Number:
AG001VP0
Chemical Name:
1,5-Cyclohexadiene-1,4-dicarboxylic acid, 3,4-dihydroxy-, (3S,4R)-
CAS Number:
161578-47-8
Molecular Formula:
C8H8O6
Molecular Weight:
200.1455
IUPAC Name:
(3S,4R)-3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylic acid
InChI:
InChI=1S/C8H8O6/c9-5-3-4(6(10)11)1-2-8(5,14)7(12)13/h1-3,5,9,14H,(H,10,11)(H,12,13)/t5-,8+/m0/s1
InChI Key:
UKFMEOHAOCKDOL-YLWLKBPMSA-N
SMILES:
OC(=O)C1=C[C@@H]([C@@](C=C1)(O)C(=O)O)O
Properties
Complexity:
342
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
200.032g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
200.146g/mol
Monoisotopic Mass:
200.032g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
115A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.7
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