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129228-55-3 | 5-Heptenoic acid, 7-[(2R,3S,4S)-tetrahydro-4-hydroxy-2-[(1E,3S,5Z)-3-hydroxy-1,5-octadien-1-yl]-6-oxo-2H-pyran-3-yl]-, (5Z)-
CAS No: 129228-55-3 Catalog No: AG000YZJ MDL No:MFCD00216088
Product Description
Catalog Number:
AG000YZJ
Chemical Name:
5-Heptenoic acid, 7-[(2R,3S,4S)-tetrahydro-4-hydroxy-2-[(1E,3S,5Z)-3-hydroxy-1,5-octadien-1-yl]-6-oxo-2H-pyran-3-yl]-, (5Z)-
CAS Number:
129228-55-3
Molecular Formula:
C20H30O6
Molecular Weight:
366.4486
MDL Number:
MFCD00216088
IUPAC Name:
(Z)-7-[(2R,3S,4S)-4-hydroxy-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]-6-oxooxan-3-yl]hept-5-enoic acid
InChI:
InChI=1S/C20H30O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h3-4,6-7,12-13,15-18,21-22H,2,5,8-11,14H2,1H3,(H,23,24)/b6-3-,7-4-,13-12+/t15-,16-,17-,18+/m0/s1
InChI Key:
OAHMLWQISGEXBB-XMEKLSCHSA-N
SMILES:
CC/C=C\C[C@@H](/C=C/[C@H]1OC(=O)C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)O)O
Properties
Complexity:
522
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
3
Exact Mass:
366.204g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
366.454g/mol
Monoisotopic Mass:
366.204g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
104A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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