An official website of the United States government

CID 29976705

PubChem CID
29976705
Structure
CID 29976705_small.png
Molecular Formula
Status
Non-live
Molecular Weight
444.4 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 29976705.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl (2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylate

2.1.2 InChI

InChI=1S/C22H20O10/c1-29-21(28)20-18(26)17(25)19(27)22(32-20)31-12-6-7-13-15(8-12)30-9-14(16(13)24)10-2-4-11(23)5-3-10/h2-9,17-20,22-23,25-27H,1H3/t17-,18-,19-,20+,22+/m0/s1

2.1.3 InChIKey

XQFWBDXNLSIFNE-YIUJWAEMSA-N

2.1.4 SMILES

COC(=O)[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)OC2=CC3=C(C=C2)C(=O)C(=CO3)C4=CC=C(C=C4)O)O)O)O

2.2 Molecular Formula

C22H20O10

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
444.4 g/mol
Property Name
XLogP3-AA
Property Value
1.2
Property Name
Hydrogen Bond Donor Count
Property Value
4
Property Name
Hydrogen Bond Acceptor Count
Property Value
10
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
444.10564683 g/mol
Property Name
Monoisotopic Mass
Property Value
444.10564683 g/mol
Property Name
Topological Polar Surface Area
Property Value
152 A^2
Property Name
Heavy Atom Count
Property Value
32
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
730
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
5
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS