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79617-00-8 | Cyclopenta[c]pyran-4-carboxaldehyde,1-(b-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-4a-hydroxy-7-methyl-,(1S,4aR,7S,7aR)-
CAS No: 79617-00-8 Catalog No: AG00519G MDL No:
Product Description
Catalog Number:
AG00519G
Chemical Name:
Cyclopenta[c]pyran-4-carboxaldehyde,1-(b-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-4a-hydroxy-7-methyl-,(1S,4aR,7S,7aR)-
CAS Number:
79617-00-8
Molecular Formula:
C16H24O9
Molecular Weight:
360.3564
IUPAC Name:
(1S,4aR,7S,7aR)-4a-hydroxy-7-methyl-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde
InChI:
InChI=1S/C16H24O9/c1-7-2-3-16(22)8(4-17)6-23-14(10(7)16)25-15-13(21)12(20)11(19)9(5-18)24-15/h4,6-7,9-15,18-22H,2-3,5H2,1H3/t7-,9+,10-,11-,12-,13+,14-,15-,16-/m0/s1
InChI Key:
QCCRICPXIMDIGF-JEIOXOTMSA-N
SMILES:
OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@]3([C@H]2[C@@H](C)CC3)O)C=O)[C@@H]([C@H]([C@H]1O)O)O
Properties
Complexity:
538
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
9
Defined Bond Stereocenter Count:
0
Exact Mass:
360.142g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
360.359g/mol
Monoisotopic Mass:
360.142g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
146A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.3
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