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113817-64-4 | 2(5H)-Furanone, 5-methyl-3-[(2R,8R,11R)-2,8,11-trihydroxy-11-[(2R,5R)-tetrahydro-5-[(1R)-1-hydroxypentadecyl]-2-furanyl]undecyl]-, (5S)-
CAS No: 113817-64-4 Catalog No: AG0009S2 MDL No:
Product Description
Catalog Number:
AG0009S2
Chemical Name:
2(5H)-Furanone, 5-methyl-3-[(2R,8R,11R)-2,8,11-trihydroxy-11-[(2R,5R)-tetrahydro-5-[(1R)-1-hydroxypentadecyl]-2-furanyl]undecyl]-, (5S)-
CAS Number:
113817-64-4
Molecular Formula:
C35H64O7
Molecular Weight:
596.8785
IUPAC Name:
2-methyl-4-[2,8,11-trihydroxy-11-[5-(1-hydroxypentadecyl)oxolan-2-yl]undecyl]-2H-furan-5-one
InChI:
InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-31(38)33-23-24-34(42-33)32(39)22-21-29(36)18-15-14-16-19-30(37)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3
InChI Key:
NBVJDUCRUAUMAA-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CC[C@@H](CCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O
NSC Number:
617594
Properties
Complexity:
726
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
596.465g/mol
Formal Charge:
0
Heavy Atom Count:
42
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
596.89g/mol
Monoisotopic Mass:
596.465g/mol
Rotatable Bond Count:
26
Topological Polar Surface Area:
116A^2
Undefined Atom Stereocenter Count:
7
Undefined Bond Stereocenter Count:
0
XLogP3:
8.8
Literature
| Title | Journal |
|---|---|
| An efficient and general route to gem-difluoromethylenated alpha,beta-unsaturated delta-lactones: high enantioselective synthesis of gem-difluoromethylenated goniothalamins. | The Journal of organic chemistry 20060915 |
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