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125175-64-6 | Butanoic acid, 2,2-dimethyl-, 6-[2-[4-[[(1,1-dimethylethyl)dimethylsilyl]oxy]tetrahydro-6-oxo-2H-pyran-2-yl]ethyl]-3,4,5,5a,6,7-hexahydro-7-methyl-2H-3,9a-methano-1-benzoxepin-5-yl ester, [3R-[3α,5β,5aα,6α(2R*,4R*),7α,9aS*]]- (9CI)
CAS No: 125175-64-6 Catalog No: AG000NAR MDL No:
Product Description
Catalog Number:
AG000NAR
Chemical Name:
Butanoic acid, 2,2-dimethyl-, 6-[2-[4-[[(1,1-dimethylethyl)dimethylsilyl]oxy]tetrahydro-6-oxo-2H-pyran-2-yl]ethyl]-3,4,5,5a,6,7-hexahydro-7-methyl-2H-3,9a-methano-1-benzoxepin-5-yl ester, [3R-[3α,5β,5aα,6α(2R*,4R*),7α,9aS*]]- (9CI)
CAS Number:
125175-64-6
Molecular Formula:
C31H52O6Si
Molecular Weight:
548.8265
IUPAC Name:
[(1S,4S,5S,6S,7S,9R)-5-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-4-methyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-7-yl] 2,2-dimethylbutanoate
InChI:
InChI=1S/C31H52O6Si/c1-10-30(6,7)28(33)36-25-15-21-18-31(34-19-21)14-13-20(2)24(27(25)31)12-11-22-16-23(17-26(32)35-22)37-38(8,9)29(3,4)5/h13-14,20-25,27H,10-12,15-19H2,1-9H3/t20-,21+,22+,23+,24-,25-,27-,31+/m0/s1
InChI Key:
RYABJKPQYNQPOE-OBRNGWCRSA-N
SMILES:
CCC(C(=O)O[C@H]1C[C@H]2CO[C@@]3([C@H]1[C@@H](CC[C@@H]1C[C@H](CC(=O)O1)O[Si](C(C)(C)C)(C)C)[C@@H](C)C=C3)C2)(C)C
Properties
Complexity:
920
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
8
Defined Bond Stereocenter Count:
0
Exact Mass:
548.353g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
548.836g/mol
Monoisotopic Mass:
548.353g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
71.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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