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205504-03-6 | 1,3-Cyclohexadiene-1-carboxylic acid, 5,6-dihydroxy-3-iodo-4-methyl-, (5S,6R)-
CAS No: 205504-03-6 Catalog No: AG002A5B MDL No:
Product Description
Catalog Number:
AG002A5B
Chemical Name:
1,3-Cyclohexadiene-1-carboxylic acid, 5,6-dihydroxy-3-iodo-4-methyl-, (5S,6R)-
CAS Number:
205504-03-6
Molecular Formula:
C8H9IO4
Molecular Weight:
296.0591
IUPAC Name:
(5S,6R)-5,6-dihydroxy-3-iodo-4-methylcyclohexa-1,3-diene-1-carboxylic acid
InChI:
InChI=1S/C8H9IO4/c1-3-5(9)2-4(8(12)13)7(11)6(3)10/h2,6-7,10-11H,1H3,(H,12,13)/t6-,7+/m0/s1
InChI Key:
PHFNUCVOBHHQAQ-NKWVEPMBSA-N
SMILES:
OC(=O)C1=CC(=C([C@@H]([C@@H]1O)O)C)I
Properties
Complexity:
305
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
295.955g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
296.06g/mol
Monoisotopic Mass:
295.955g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
77.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.1
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