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86579-00-2 | 4-HYDROXY-3-[3-(4-HYDROXYPHENYL)PROP-2-ENOYL]-2-[(2S,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY-CYCLOHEXA-2,4-DIENE-1,6-DIONE
CAS No: 86579-00-2 Catalog No: AG004UCF MDL No:
Product Description
Catalog Number:
AG004UCF
Chemical Name:
4-HYDROXY-3-[3-(4-HYDROXYPHENYL)PROP-2-ENOYL]-2-[(2S,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY-CYCLOHEXA-2,4-DIENE-1,6-DIONE
CAS Number:
86579-00-2
Molecular Formula:
C21H20O11
Molecular Weight:
448.3769
IUPAC Name:
5-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexa-3,5-diene-1,2-dione
InChI:
InChI=1S/C21H20O11/c22-8-14-17(28)18(29)19(30)21(31-14)32-20-15(12(25)7-13(26)16(20)27)11(24)6-3-9-1-4-10(23)5-2-9/h1-7,14,17-19,21-23,25,28-30H,8H2/b6-3+/t14-,17-,18+,19-,21+/m1/s1
InChI Key:
YQNGUUQYDSHYMO-MVAXXSNXSA-N
SMILES:
OC[C@H]1O[C@@H](OC2=C(C(=O)C=Cc3ccc(cc3)O)C(=CC(=O)C2=O)O)[C@@H]([C@H]([C@H]1O)O)O
Properties
Complexity:
850
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
1
Exact Mass:
448.101g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
448.38g/mol
Monoisotopic Mass:
448.101g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
191A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.5
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