(3R,4S,5S)-5,6-dimethoxy-2-[(2R,3S,4R,5S,6R)-3,4,5,6-tetramethoxyoxan-2-yl]oxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5R,6R)-4,5,6-trimethoxy-3-(methoxymethyl)oxan-2-yl]oxyhexanal

C37H68O21 — CID 91746892

IUPAC(3R,4S,5S)-5,6-dimethoxy-2-[(2R,3S,4R,5S,6R)-3,4,5,6-tetramethoxyoxan-2-yl]oxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5R,6R)-4,5,6-trimethoxy-3-(methoxymethyl)oxan-2-yl]oxyhexanal
SMILESCOC[C@@H]1[C@@H](O[C@@H]([C@H](COC)OC)[C@@H](O[C@@H]2O[C@@H](COC)[C@@H](OC)[C@@H](OC)[C@@H]2OC)C(C=O)O[C@@H]2O[C@@H](OC)[C@@H](OC)[C@@H](OC)[C@@H]2OC)O[C@@H](OC)[C@H](OC)[C@@H]1OC
InChIInChI=1S/C37H68O21/c1-39-16-19-23(43-5)29(47-9)34(51-13)57-33(19)55-26(21(42-4)17-40-2)25(56-36-31(49-11)27(45-7)24(44-6)22(54-36)18-41-3)20(15-38)53-37-32(50-12)28(46-8)30(48-10)35(52-14)58-37/h15,19-37H,16-18H2,1-14H3/t19-,20?,21-,22-,23+,24+,25-,26-,27+,28+,29+,30-,31-,32-,33-,34+,35+,36-,37+/m0/s1
InChIKeyIHGBCBCBAWXHHN-MWEAAEPKSA-N
MW848.93 g/mol
LogP-0.59
Rot. Bonds27

About (3R,4S,5S)-5,6-dimethoxy-2-[(2R,3S,4R,5S,6R)-3,4,5,6-tetramethoxyoxan-2-yl]oxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5R,6R)-4,5,6-trimethoxy-3-(methoxymethyl)oxan-2-yl]oxyhexanal

(3R,4S,5S)-5,6-dimethoxy-2-[(2R,3S,4R,5S,6R)-3,4,5,6-tetramethoxyoxan-2-yl]oxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5R,6R)-4,5,6-trimethoxy-3-(methoxymethyl)oxan-2-yl]oxyhexanal (PubChem CID 91746892) has the molecular formula C37H68O21 and a molecular weight of 848.93 g/mol. Its IUPAC name is (3R,4S,5S)-5,6-dimethoxy-2-[(2R,3S,4R,5S,6R)-3,4,5,6-tetramethoxyoxan-2-yl]oxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5R,6R)-4,5,6-trimethoxy-3-(methoxymethyl)oxan-2-yl]oxyhexanal.

Molecular Properties

Compound Name(3R,4S,5S)-5,6-dimethoxy-2-[(2R,3S,4R,5S,6R)-3,4,5,6-tetramethoxyoxan-2-yl]oxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5R,6R)-4,5,6-trimethoxy-3-(methoxymethyl)oxan-2-yl]oxyhexanal
PubChem CID91746892
Molecular FormulaC37H68O21
Molecular Weight848.93 g/mol
Exact Mass848.43
IUPAC Name(3R,4S,5S)-5,6-dimethoxy-2-[(2R,3S,4R,5S,6R)-3,4,5,6-tetramethoxyoxan-2-yl]oxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5R,6R)-4,5,6-trimethoxy-3-(methoxymethyl)oxan-2-yl]oxyhexanal
SMILESCOC[C@@H]1[C@@H](O[C@@H]([C@H](COC)OC)[C@@H](O[C@@H]2O[C@@H](COC)[C@@H](OC)[C@@H](OC)[C@@H]2OC)C(C=O)O[C@@H]2O[C@@H](OC)[C@@H](OC)[C@@H](OC)[C@@H]2OC)O[C@@H](OC)[C@H](OC)[C@@H]1OC
InChIInChI=1S/C37H68O21/c1-39-16-19-23(43-5)29(47-9)34(51-13)57-33(19)55-26(21(42-4)17-40-2)25(56-36-31(49-11)27(45-7)24(44-6)22(54-36)18-41-3)20(15-38)53-37-32(50-12)28(46-8)30(48-10)35(52-14)58-37/h15,19-37H,16-18H2,1-14H3/t19-,20?,21-,22-,23+,24+,25-,26-,27+,28+,29+,30-,31-,32-,33-,34+,35+,36-,37+/m0/s1
InChIKeyIHGBCBCBAWXHHN-MWEAAEPKSA-N
XLogP-0.59
TPSA201.67 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds27
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.93
LogP ≤ 5-0.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze (3R,4S,5S)-5,6-dimethoxy-2-[(2R,3S,4R,5S,6R)-3,4,5,6-tetramethoxyoxan-2-yl]oxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5R,6R)-4,5,6-trimethoxy-3-(methoxymethyl)oxan-2-yl]oxyhexanal with MolForge

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Related Compounds

3,2'-Difucosyllactose
CID 3082169
methyl (2S,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2S,3R,4S,5S)-2,4,5,6-tetramethoxyhexan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
CID 162934302
methyl (2S,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-6-[(2S,3S,4R,5R,6S)-4,5-dimethoxy-2-methyl-6-[(2S,3R,4S,5R)-1,2,4,5,6-pentamethoxyhexan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-3,4,5-trimethoxyoxane-2-carboxylate
CID 163185516
6(2)-alpha-Glucosylmaltotriose
CID 3080783
O-alpha-glucopyranosyl-(1-4)-O-alpha-xylopyranosyl-(1-4)-O-alpha-xylopyranosyl-(1-4)-glucopyranose
CID 3083153
Lactodifucotetraose
CID 156588778
beta-Glucosyl-(1-6)-galactosyl-(1-6)-galactosyl-(1-3)-rhamnose
CID 129857706
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-2-[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-2-[(1R)-1,2-diacetyloxyethyl]-6-methoxyoxan-4-yl]oxy-6-[(1S)-1,2-diacetyloxyethyl]oxan-3-yl]oxyoxane-2-carboxylate
CID 162990313
Undecasodium;2-[[3,4,5-tris(carboxylatomethoxy)-6-[[3,4,5-tris(carboxylatomethoxy)-6-[2,3,4,5-tetrakis(carboxylatomethoxy)-6-oxohexoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]acetate
CID 170920375
Hex2Me3Me4Me6Me(?1-4)Hex2Me3Me6Me(?1-3)aldehydo-Hex2Me4Me5Me6Me
CID 560353
Hex2Me3Me4Me6Me(?1-6)Hex2Me3Me4Me(?1-6)aldehydo-Hex2Me3Me4Me5Me
CID 560410
Hex2Me3Me4Me6Me(?1-4)Hex2Me3Me6Me(?1-6)aldehydo-Hex2Me3Me4Me5Me
CID 560411

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-5,6-dimethoxy-2-[(2R,3S,4R,5S,6R)-3,4,5,6-tetramethoxyoxan-2-yl]oxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5R,6R)-4,5,6-trimethoxy-3-(methoxymethyl)oxan-2-yl]oxyhexanal?
The IUPAC name of (3R,4S,5S)-5,6-dimethoxy-2-[(2R,3S,4R,5S,6R)-3,4,5,6-tetramethoxyoxan-2-yl]oxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5R,6R)-4,5,6-trimethoxy-3-(methoxymethyl)oxan-2-yl]oxyhexanal (CID 91746892) is (3R,4S,5S)-5,6-dimethoxy-2-[(2R,3S,4R,5S,6R)-3,4,5,6-tetramethoxyoxan-2-yl]oxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5R,6R)-4,5,6-trimethoxy-3-(methoxymethyl)oxan-2-yl]oxyhexanal.
What is the SMILES notation for (3R,4S,5S)-5,6-dimethoxy-2-[(2R,3S,4R,5S,6R)-3,4,5,6-tetramethoxyoxan-2-yl]oxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5R,6R)-4,5,6-trimethoxy-3-(methoxymethyl)oxan-2-yl]oxyhexanal?
The canonical SMILES for (3R,4S,5S)-5,6-dimethoxy-2-[(2R,3S,4R,5S,6R)-3,4,5,6-tetramethoxyoxan-2-yl]oxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5R,6R)-4,5,6-trimethoxy-3-(methoxymethyl)oxan-2-yl]oxyhexanal is COC[C@@H]1[C@@H](O[C@@H]([C@H](COC)OC)[C@@H](O[C@@H]2O[C@@H](COC)[C@@H](OC)[C@@H](OC)[C@@H]2OC)C(C=O)O[C@@H]2O[C@@H](OC)[C@@H](OC)[C@@H](OC)[C@@H]2OC)O[C@@H](OC)[C@H](OC)[C@@H]1OC.
What is the InChIKey of (3R,4S,5S)-5,6-dimethoxy-2-[(2R,3S,4R,5S,6R)-3,4,5,6-tetramethoxyoxan-2-yl]oxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5R,6R)-4,5,6-trimethoxy-3-(methoxymethyl)oxan-2-yl]oxyhexanal?
The InChIKey is IHGBCBCBAWXHHN-MWEAAEPKSA-N. The full InChI is InChI=1S/C37H68O21/c1-39-16-19-23(43-5)29(47-9)34(51-13)57-33(19)55-26(21(42-4)17-40-2)25(56-36-31(49-11)27(45-7)24(44-6)22(54-36)18-41-3)20(15-38)53-37-32(50-12)28(46-8)30(48-10)35(52-14)58-37/h15,19-37H,16-18H2,1-14H3/t19-,20?,21-,22-,23+,24+,25-,26-,27+,28+,29+,30-,31-,32-,33-,34+,35+,36-,37+/m0/s1.
What are the key properties of (3R,4S,5S)-5,6-dimethoxy-2-[(2R,3S,4R,5S,6R)-3,4,5,6-tetramethoxyoxan-2-yl]oxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5R,6R)-4,5,6-trimethoxy-3-(methoxymethyl)oxan-2-yl]oxyhexanal?
(3R,4S,5S)-5,6-dimethoxy-2-[(2R,3S,4R,5S,6R)-3,4,5,6-tetramethoxyoxan-2-yl]oxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5R,6R)-4,5,6-trimethoxy-3-(methoxymethyl)oxan-2-yl]oxyhexanal has a molecular weight of 848.93 g/mol, XLogP of -0.59, 27 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-5,6-dimethoxy-2-[(2R,3S,4R,5S,6R)-3,4,5,6-tetramethoxyoxan-2-yl]oxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5R,6R)-4,5,6-trimethoxy-3-(methoxymethyl)oxan-2-yl]oxyhexanal is sourced from PubChem (CID 91746892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).