(2R,3S,4S,5R)-2,4,5,6-tetrahydroxy-3-[(2S,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyhexanal

C24H42O20 — CID 171714337

About (2R,3S,4S,5R)-2,4,5,6-tetrahydroxy-3-[(2S,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyhexanal

(2R,3S,4S,5R)-2,4,5,6-tetrahydroxy-3-[(2S,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyhexanal (PubChem CID 171714337) has the molecular formula C24H42O20 and a molecular weight of 650.58 g/mol. Its IUPAC name is (2R,3S,4S,5R)-2,4,5,6-tetrahydroxy-3-[(2S,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyhexanal.

Molecular Properties

• Compound Name: (2R,3S,4S,5R)-2,4,5,6-tetrahydroxy-3-[(2S,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyhexanal
• PubChem CID: 171714337
• Molecular Formula: C24H42O20
• Molecular Weight: 650.58 g/mol
• Exact Mass: 650.23
• IUPAC Name: (2R,3S,4S,5R)-2,4,5,6-tetrahydroxy-3-[(2S,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyhexanal
• SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]([C@@H](O)[C@H](O)CO)[C@@H](O)C=O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C24H42O20/c1-6-11(31)14(34)16(36)22(39-6)44-21-18(38)24(42-19(8(30)3-26)12(32)7(29)2-25)41-10(5-28)20(21)43-23-17(37)15(35)13(33)9(4-27)40-23/h3,6-25,27-38H,2,4-5H2,1H3/t6-,7+,8-,9+,10+,11+,12-,13-,14+,15-,16-,17+,18+,19+,20+,21+,22-,23-,24-/m0/s1
• InChIKey: NBEYINQKIPNUEV-ZNZJNBIJSA-N
• XLogP: -8.88
• TPSA: 335.44 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	650.58
LogP ≤ 5	-8.88
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-2,4,5,6-tetrahydroxy-3-[(2S,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyhexanal?

The IUPAC name of (2R,3S,4S,5R)-2,4,5,6-tetrahydroxy-3-[(2S,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyhexanal (CID 171714337) is (2R,3S,4S,5R)-2,4,5,6-tetrahydroxy-3-[(2S,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyhexanal.

What is the SMILES notation for (2R,3S,4S,5R)-2,4,5,6-tetrahydroxy-3-[(2S,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyhexanal?

The canonical SMILES for (2R,3S,4S,5R)-2,4,5,6-tetrahydroxy-3-[(2S,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyhexanal is C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]([C@@H](O)[C@H](O)CO)[C@@H](O)C=O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O.

What is the InChIKey of (2R,3S,4S,5R)-2,4,5,6-tetrahydroxy-3-[(2S,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyhexanal?

The InChIKey is NBEYINQKIPNUEV-ZNZJNBIJSA-N. The full InChI is InChI=1S/C24H42O20/c1-6-11(31)14(34)16(36)22(39-6)44-21-18(38)24(42-19(8(30)3-26)12(32)7(29)2-25)41-10(5-28)20(21)43-23-17(37)15(35)13(33)9(4-27)40-23/h3,6-25,27-38H,2,4-5H2,1H3/t6-,7+,8-,9+,10+,11+,12-,13-,14+,15-,16-,17+,18+,19+,20+,21+,22-,23-,24-/m0/s1.

What are the key properties of (2R,3S,4S,5R)-2,4,5,6-tetrahydroxy-3-[(2S,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyhexanal?

(2R,3S,4S,5R)-2,4,5,6-tetrahydroxy-3-[(2S,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyhexanal has a molecular weight of 650.58 g/mol, XLogP of -8.88, 13 rotatable bonds, 13 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5R)-2,4,5,6-tetrahydroxy-3-[(2S,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyhexanal is sourced from PubChem (CID 171714337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).