(2R,3S,4R,5R)-5,6-dihydroxy-2,3,4-tris[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanal

C24H42O21 — CID 3080783

IUPAC(2R,3S,4R,5R)-5,6-dihydroxy-2,3,4-tris[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanal
SMILESO=C[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO
InChIInChI=1S/C24H42O21/c25-1-6(30)20(44-23-18(38)15(35)12(32)8(3-27)41-23)21(45-24-19(39)16(36)13(33)9(4-28)42-24)10(5-29)43-22-17(37)14(34)11(31)7(2-26)40-22/h5-28,30-39H,1-4H2/t6-,7-,8-,9-,10+,11-,12-,13-,14+,15+,16+,17-,18-,19-,20-,21-,22-,23-,24-/m1/s1
InChIKeyMUIAGSYGABVSAA-KBLAXFPMSA-N
MW666.58 g/mol
LogP-9.91
Rot. Bonds14

About (2R,3S,4R,5R)-5,6-dihydroxy-2,3,4-tris[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanal

(2R,3S,4R,5R)-5,6-dihydroxy-2,3,4-tris[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanal (PubChem CID 3080783) has the molecular formula C24H42O21 and a molecular weight of 666.58 g/mol. Its IUPAC name is (2R,3S,4R,5R)-5,6-dihydroxy-2,3,4-tris[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanal.

Molecular Properties

Compound Name(2R,3S,4R,5R)-5,6-dihydroxy-2,3,4-tris[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanal
PubChem CID3080783
Molecular FormulaC24H42O21
Molecular Weight666.58 g/mol
Exact Mass666.22
IUPAC Name(2R,3S,4R,5R)-5,6-dihydroxy-2,3,4-tris[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanal
SMILESO=C[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO
InChIInChI=1S/C24H42O21/c25-1-6(30)20(44-23-18(38)15(35)12(32)8(3-27)41-23)21(45-24-19(39)16(36)13(33)9(4-28)42-24)10(5-29)43-22-17(37)14(34)11(31)7(2-26)40-22/h5-28,30-39H,1-4H2/t6-,7-,8-,9-,10+,11-,12-,13-,14+,15+,16+,17-,18-,19-,20-,21-,22-,23-,24-/m1/s1
InChIKeyMUIAGSYGABVSAA-KBLAXFPMSA-N
XLogP-9.91
TPSA355.67 Ų
H-Bond Donors14
H-Bond Acceptors21
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500666.58
LogP ≤ 5-9.91
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (2R,3S,4R,5R)-5,6-dihydroxy-2,3,4-tris[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanal with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-5,6-dihydroxy-2,3,4-tris[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanal?
The IUPAC name of (2R,3S,4R,5R)-5,6-dihydroxy-2,3,4-tris[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanal (CID 3080783) is (2R,3S,4R,5R)-5,6-dihydroxy-2,3,4-tris[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanal.
What is the SMILES notation for (2R,3S,4R,5R)-5,6-dihydroxy-2,3,4-tris[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanal?
The canonical SMILES for (2R,3S,4R,5R)-5,6-dihydroxy-2,3,4-tris[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanal is O=C[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO.
What is the InChIKey of (2R,3S,4R,5R)-5,6-dihydroxy-2,3,4-tris[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanal?
The InChIKey is MUIAGSYGABVSAA-KBLAXFPMSA-N. The full InChI is InChI=1S/C24H42O21/c25-1-6(30)20(44-23-18(38)15(35)12(32)8(3-27)41-23)21(45-24-19(39)16(36)13(33)9(4-28)42-24)10(5-29)43-22-17(37)14(34)11(31)7(2-26)40-22/h5-28,30-39H,1-4H2/t6-,7-,8-,9-,10+,11-,12-,13-,14+,15+,16+,17-,18-,19-,20-,21-,22-,23-,24-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-5,6-dihydroxy-2,3,4-tris[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanal?
(2R,3S,4R,5R)-5,6-dihydroxy-2,3,4-tris[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanal has a molecular weight of 666.58 g/mol, XLogP of -9.91, 14 rotatable bonds, 14 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-5,6-dihydroxy-2,3,4-tris[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanal is sourced from PubChem (CID 3080783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).