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Hex(?1-3)6-deoxy-Hex-O-EtPh(4-OH)

PubChem CID
73157726
Structure
Hex(?1-3)6-deoxy-Hex-O-EtPh(4-OH)_small.png
Molecular Formula
Molecular Weight
446.4 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2014-03-13
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Hex(?1-3)6-deoxy-Hex-O-EtPh(4-OH).png

1.2 3D Status

Conformer generation is disallowed since too many undefined stereo centers

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
Hex(?1-3)6-deoxy-Hex-O-EtPh(4-OH)
IUPAC
[2-(4-hydroxyphenyl)ethyl] hexopyranosyl-(1->3)-6-deoxy-hexopyranoside

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

2-[3,5-dihydroxy-2-[2-(4-hydroxyphenyl)ethoxy]-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

3.1.2 InChI

InChI=1S/C20H30O11/c1-9-13(23)18(31-20-16(26)15(25)14(24)12(8-21)30-20)17(27)19(29-9)28-7-6-10-2-4-11(22)5-3-10/h2-5,9,12-27H,6-8H2,1H3
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.3 InChIKey

PUNXDBIVFUQAAC-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.4 SMILES

CC1C(C(C(C(O1)OCCC2=CC=C(C=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O)O
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

3.2 Molecular Formula

C20H30O11
Computed by PubChem 2.1 (PubChem release 2019.06.18)

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
446.4 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
-1.5
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
7
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
11
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
7
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
446.17881177 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
446.17881177 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
179Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
31
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
543
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
10
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2012.11.26)

6 Information Sources

CONTENTS