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Home > Other Heterocycles > 85923-25-7
85923-25-7 | (Z)-7-[(1S,4R,5R,6S)-5-[(E,3S)-3-cyclohexyl-3-hydroxy-prop-1-enyl]-7-oxabicyclo[2.2.1]hept-6-yl]hept-5-enoic acid
CAS No: 85923-25-7 Catalog No: AG004MSY MDL No:
Product Description
Catalog Number:
AG004MSY
Chemical Name:
(Z)-7-[(1S,4R,5R,6S)-5-[(E,3S)-3-cyclohexyl-3-hydroxy-prop-1-enyl]-7-oxabicyclo[2.2.1]hept-6-yl]hept-5-enoic acid
CAS Number:
85923-25-7
Molecular Formula:
C22H34O4
Molecular Weight:
362.5030
IUPAC Name:
(Z)-7-[(1S,2S,3S,4R)-3-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
InChI:
InChI=1S/C22H34O4/c23-19(16-8-4-3-5-9-16)13-12-18-17(20-14-15-21(18)26-20)10-6-1-2-7-11-22(24)25/h1,6,12-13,16-21,23H,2-5,7-11,14-15H2,(H,24,25)/b6-1-,13-12+/t17-,18-,19?,20-,21+/m0/s1
InChI Key:
CEHGUSRXHYTTPN-MXLUCNSUSA-N
SMILES:
OC(=O)CCC/C=C\C[C@@H]1[C@@H]2CC[C@H]([C@@H]1/C=C/[C@H](C1CCCCC1)O)O2
Properties
Complexity:
506
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
2
Exact Mass:
362.246g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
362.51g/mol
Monoisotopic Mass:
362.246g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
66.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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