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70206-27-8 | [(1S,6R,9S)-9-methyl-2-[(2S,3R,4R,5S,6R)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxabicyclo[4.3.0]non-4-en-9-yl] (E)-3-phenylprop-2-enoate
CAS No: 70206-27-8 Catalog No: AG006BBP MDL No:
Product Description
Catalog Number:
AG006BBP
Chemical Name:
[(1S,6R,9S)-9-methyl-2-[(2S,3R,4R,5S,6R)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxabicyclo[4.3.0]non-4-en-9-yl] (E)-3-phenylprop-2-enoate
CAS Number:
70206-27-8
Molecular Formula:
C24H30O10
Molecular Weight:
478.4890
IUPAC Name:
[(4aR,7S,7aS)-7-methyl-1-[(2S,3R,4R,5S,6R)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl] 3-phenylprop-2-enoate
InChI:
InChI=1S/C24H30O10/c1-23(33-16(26)8-7-14-5-3-2-4-6-14)11-9-15-10-12-31-21(17(15)23)32-22-19(28)18(27)20(29)24(30,13-25)34-22/h2-8,10,12,15,17-22,25,27-30H,9,11,13H2,1H3/t15-,17-,18-,19-,20+,21?,22+,23+,24-/m1/s1
InChI Key:
VLGMPYAMZNAIOX-CRUDSYFSSA-N
SMILES:
OC[C@@]1(O)O[C@H](OC2OC=C[C@@H]3[C@H]2[C@](C)(CC3)OC(=O)/C=C/c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O
Properties
Complexity:
780
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
8
Defined Bond Stereocenter Count:
0
Exact Mass:
478.184g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
478.494g/mol
Monoisotopic Mass:
478.184g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
155A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
1
XLogP3:
0.7
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