(2R,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2R,3S,4R,5S)-1,2,4,5,6-pentamethoxyhexan-3-yl]oxyoxan-3-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxane

C39H74O21 — CID 162844364

About (2R,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2R,3S,4R,5S)-1,2,4,5,6-pentamethoxyhexan-3-yl]oxyoxan-3-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxane

(2R,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2R,3S,4R,5S)-1,2,4,5,6-pentamethoxyhexan-3-yl]oxyoxan-3-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxane (PubChem CID 162844364) has the molecular formula C39H74O21 and a molecular weight of 879.00 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2R,3S,4R,5S)-1,2,4,5,6-pentamethoxyhexan-3-yl]oxyoxan-3-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxane.

Molecular Properties

• Compound Name: (2R,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2R,3S,4R,5S)-1,2,4,5,6-pentamethoxyhexan-3-yl]oxyoxan-3-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxane
• PubChem CID: 162844364
• Molecular Formula: C39H74O21
• Molecular Weight: 879.00 g/mol
• Exact Mass: 878.47
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2R,3S,4R,5S)-1,2,4,5,6-pentamethoxyhexan-3-yl]oxyoxan-3-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxane
• SMILES: COC[C@H](OC)[C@@H](OC)[C@@H](O[C@H]1O[C@H](COC)[C@H](O[C@H]2O[C@H](COC)[C@H](O[C@H]3O[C@H](COC)[C@H](OC)[C@H](OC)[C@H]3OC)C(OC)[C@H]2OC)[C@H](OC)[C@H]1OC)[C@@H](COC)OC
• InChI: InChI=1S/C39H74O21/c1-40-16-21(45-6)26(47-8)28(22(46-7)17-41-2)58-38-35(53-14)32(50-11)30(24(56-38)19-43-4)60-39-36(54-15)33(51-12)29(25(57-39)20-44-5)59-37-34(52-13)31(49-10)27(48-9)23(55-37)18-42-3/h21-39H,16-20H2,1-15H3/t21-,22+,23+,24+,25+,26+,27-,28-,29-,30-,31-,32-,33?,34+,35+,36+,37+,38+,39+/m0/s1
• InChIKey: DXGKTJWIUZCQLO-ZKEMDTTISA-N
• XLogP: -0.30
• TPSA: 193.83 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 29
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.00
LogP ≤ 5	-0.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2R,3S,4R,5S)-1,2,4,5,6-pentamethoxyhexan-3-yl]oxyoxan-3-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxane?

The IUPAC name of (2R,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2R,3S,4R,5S)-1,2,4,5,6-pentamethoxyhexan-3-yl]oxyoxan-3-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxane (CID 162844364) is (2R,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2R,3S,4R,5S)-1,2,4,5,6-pentamethoxyhexan-3-yl]oxyoxan-3-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxane.

What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2R,3S,4R,5S)-1,2,4,5,6-pentamethoxyhexan-3-yl]oxyoxan-3-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxane?

The canonical SMILES for (2R,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2R,3S,4R,5S)-1,2,4,5,6-pentamethoxyhexan-3-yl]oxyoxan-3-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxane is COC[C@H](OC)[C@@H](OC)[C@@H](O[C@H]1O[C@H](COC)[C@H](O[C@H]2O[C@H](COC)[C@H](O[C@H]3O[C@H](COC)[C@H](OC)[C@H](OC)[C@H]3OC)C(OC)[C@H]2OC)[C@H](OC)[C@H]1OC)[C@@H](COC)OC.

What is the InChIKey of (2R,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2R,3S,4R,5S)-1,2,4,5,6-pentamethoxyhexan-3-yl]oxyoxan-3-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxane?

The InChIKey is DXGKTJWIUZCQLO-ZKEMDTTISA-N. The full InChI is InChI=1S/C39H74O21/c1-40-16-21(45-6)26(47-8)28(22(46-7)17-41-2)58-38-35(53-14)32(50-11)30(24(56-38)19-43-4)60-39-36(54-15)33(51-12)29(25(57-39)20-44-5)59-37-34(52-13)31(49-10)27(48-9)23(55-37)18-42-3/h21-39H,16-20H2,1-15H3/t21-,22+,23+,24+,25+,26+,27-,28-,29-,30-,31-,32-,33?,34+,35+,36+,37+,38+,39+/m0/s1.

What are the key properties of (2R,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2R,3S,4R,5S)-1,2,4,5,6-pentamethoxyhexan-3-yl]oxyoxan-3-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxane?

(2R,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2R,3S,4R,5S)-1,2,4,5,6-pentamethoxyhexan-3-yl]oxyoxan-3-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxane has a molecular weight of 879.00 g/mol, XLogP of -0.30, 29 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2R,3S,4R,5S)-1,2,4,5,6-pentamethoxyhexan-3-yl]oxyoxan-3-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxane is sourced from PubChem (CID 162844364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).