An official website of the United States government

(2S,3S,4S,5R,6S)-4-ethoxy-2-[(2R,3S,4S,5R,6S)-2-[(2R)-2-ethoxy-3-methoxypropoxy]-3,5-dimethoxy-6-(methoxymethyl)oxan-4-yl]oxy-3,5-dimethoxy-6-(methoxymethyl)oxane

PubChem CID
162973957
Structure
(2S,3S,4S,5R,6S)-4-ethoxy-2-[(2R,3S,4S,5R,6S)-2-[(2R)-2-ethoxy-3-methoxypropoxy]-3,5-dimethoxy-6-(methoxymethyl)oxan-4-yl]oxy-3,5-dimethoxy-6-(methoxymethyl)oxane_small.png
Molecular Formula
Molecular Weight
570.7 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2022-04-13
  • Modify:
    2025-01-11

1 Structures

1.1 2D Structure

Chemical Structure Depiction
(2S,3S,4S,5R,6S)-4-ethoxy-2-[(2R,3S,4S,5R,6S)-2-[(2R)-2-ethoxy-3-methoxypropoxy]-3,5-dimethoxy-6-(methoxymethyl)oxan-4-yl]oxy-3,5-dimethoxy-6-(methoxymethyl)oxane.png

1.2 3D Status

Conformer generation is disallowed since too flexible

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,3S,4S,5R,6S)-4-ethoxy-2-[(2R,3S,4S,5R,6S)-2-[(2R)-2-ethoxy-3-methoxypropoxy]-3,5-dimethoxy-6-(methoxymethyl)oxan-4-yl]oxy-3,5-dimethoxy-6-(methoxymethyl)oxane
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C26H50O13/c1-10-34-16(12-27-3)13-36-25-24(33-9)22(20(31-7)18(37-25)15-29-5)39-26-23(32-8)21(35-11-2)19(30-6)17(38-26)14-28-4/h16-26H,10-15H2,1-9H3/t16-,17+,18+,19-,20-,21+,22+,23+,24+,25-,26+/m1/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

ZNDCYIJHHOSFSM-VHHLZPAISA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CCO[C@H]1[C@@H]([C@@H](O[C@H]([C@H]1OC)O[C@H]2[C@@H]([C@@H](O[C@H]([C@H]2OC)OC[C@@H](COC)OCC)COC)OC)COC)OC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C26H50O13
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 Wikidata

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
570.7 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
-0.5
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
13
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
19
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
570.32514165 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
570.32514165 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
120 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
39
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
629
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
11
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
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 2021.10.14)

5 Classification

5.1 LOTUS Tree

5.2 MolGenie Organic Chemistry Ontology

6 Information Sources

  1. Wikidata
    (2S,3S,4S,5R,6S)-4-ethoxy-2-[(2R,3S,4S,5R,6S)-2-[(2R)-2-ethoxy-3-methoxypropoxy]-3,5-dimethoxy-6-(methoxymethyl)oxan-4-yl]oxy-3,5-dimethoxy-6-(methoxymethyl)oxane
    https://www.wikidata.org/wiki/Q105379977
  2. PubChem
  3. LOTUS - the natural products occurrence database
    LICENSE
    The code for LOTUS is released under the GNU General Public License v3.0.
    https://lotus.nprod.net/
  4. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS