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

C22H38O19 — CID 3083153

IUPAC(2R,3S,4R,5R)-5,6-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-bis[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy]hexanal
SMILESO=C[C@H](O[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O[C@H]1OC[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/C22H38O19/c23-1-6(26)18(40-22-17(35)14(32)13(31)9(2-24)38-22)19(41-21-16(34)12(30)8(28)5-37-21)10(3-25)39-20-15(33)11(29)7(27)4-36-20/h3,6-24,26-35H,1-2,4-5H2/t6-,7-,8-,9-,10+,11+,12+,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-/m1/s1
InChIKeyYUQYEXZLHMFOFE-NRXVSFJRSA-N
MW606.53 g/mol
LogP-8.63
Rot. Bonds12

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

(2R,3S,4R,5R)-5,6-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-bis[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy]hexanal (PubChem CID 3083153) has the molecular formula C22H38O19 and a molecular weight of 606.53 g/mol. Its IUPAC name is (2R,3S,4R,5R)-5,6-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-bis[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy]hexanal.

Molecular Properties

Compound Name(2R,3S,4R,5R)-5,6-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-bis[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy]hexanal
PubChem CID3083153
Molecular FormulaC22H38O19
Molecular Weight606.53 g/mol
Exact Mass606.20
IUPAC Name(2R,3S,4R,5R)-5,6-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-bis[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy]hexanal
SMILESO=C[C@H](O[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O[C@H]1OC[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/C22H38O19/c23-1-6(26)18(40-22-17(35)14(32)13(31)9(2-24)38-22)19(41-21-16(34)12(30)8(28)5-37-21)10(3-25)39-20-15(33)11(29)7(27)4-36-20/h3,6-24,26-35H,1-2,4-5H2/t6-,7-,8-,9-,10+,11+,12+,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-/m1/s1
InChIKeyYUQYEXZLHMFOFE-NRXVSFJRSA-N
XLogP-8.63
TPSA315.21 Ų
H-Bond Donors12
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500606.53
LogP ≤ 5-8.63
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze (2R,3S,4R,5R)-5,6-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-bis[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-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-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-bis[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy]hexanal?
The IUPAC name of (2R,3S,4R,5R)-5,6-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-bis[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy]hexanal (CID 3083153) is (2R,3S,4R,5R)-5,6-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-bis[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy]hexanal.
What is the SMILES notation for (2R,3S,4R,5R)-5,6-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-bis[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy]hexanal?
The canonical SMILES for (2R,3S,4R,5R)-5,6-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-bis[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy]hexanal is O=C[C@H](O[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O[C@H]1OC[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-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-bis[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy]hexanal?
The InChIKey is YUQYEXZLHMFOFE-NRXVSFJRSA-N. The full InChI is InChI=1S/C22H38O19/c23-1-6(26)18(40-22-17(35)14(32)13(31)9(2-24)38-22)19(41-21-16(34)12(30)8(28)5-37-21)10(3-25)39-20-15(33)11(29)7(27)4-36-20/h3,6-24,26-35H,1-2,4-5H2/t6-,7-,8-,9-,10+,11+,12+,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-5,6-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-bis[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy]hexanal?
(2R,3S,4R,5R)-5,6-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-bis[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy]hexanal has a molecular weight of 606.53 g/mol, XLogP of -8.63, 12 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-5,6-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-bis[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy]hexanal is sourced from PubChem (CID 3083153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).