(2R,4S,5S)-2-[(Z)-4-[[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]but-2-enoxy]-6-methyloxane-3,4,5-triol

C21H37N3O10 — CID 155602445

About (2R,4S,5S)-2-[(Z)-4-[[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]but-2-enoxy]-6-methyloxane-3,4,5-triol

(2R,4S,5S)-2-[(Z)-4-[[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]but-2-enoxy]-6-methyloxane-3,4,5-triol (PubChem CID 155602445) has the molecular formula C21H37N3O10 and a molecular weight of 491.54 g/mol. Its IUPAC name is (2R,4S,5S)-2-[(Z)-4-[[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]but-2-enoxy]-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,4S,5S)-2-[(Z)-4-[[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]but-2-enoxy]-6-methyloxane-3,4,5-triol
• PubChem CID: 155602445
• Molecular Formula: C21H37N3O10
• Molecular Weight: 491.54 g/mol
• Exact Mass: 491.25
• IUPAC Name: (2R,4S,5S)-2-[(Z)-4-[[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]but-2-enoxy]-6-methyloxane-3,4,5-triol
• SMILES: CC1O[C@@H](OC/C=C\COCc2cn(CCOCCOCCOCCO)nn2)C(O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C21H37N3O10/c1-16-18(26)19(27)20(28)21(34-16)33-7-3-2-6-32-15-17-14-24(23-22-17)4-8-29-10-12-31-13-11-30-9-5-25/h2-3,14,16,18-21,25-28H,4-13,15H2,1H3/b3-2-/t16?,18-,19+,20?,21-/m1/s1
• InChIKey: YQWMDOJMZHYMNN-UNLHGRHYSA-N
• XLogP: -1.76
• TPSA: 167.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.54
LogP ≤ 5	-1.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-2-[(Z)-4-[[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]but-2-enoxy]-6-methyloxane-3,4,5-triol?

The IUPAC name of (2R,4S,5S)-2-[(Z)-4-[[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]but-2-enoxy]-6-methyloxane-3,4,5-triol (CID 155602445) is (2R,4S,5S)-2-[(Z)-4-[[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]but-2-enoxy]-6-methyloxane-3,4,5-triol.

What is the SMILES notation for (2R,4S,5S)-2-[(Z)-4-[[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]but-2-enoxy]-6-methyloxane-3,4,5-triol?

The canonical SMILES for (2R,4S,5S)-2-[(Z)-4-[[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]but-2-enoxy]-6-methyloxane-3,4,5-triol is CC1O[C@@H](OC/C=C\COCc2cn(CCOCCOCCOCCO)nn2)C(O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2R,4S,5S)-2-[(Z)-4-[[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]but-2-enoxy]-6-methyloxane-3,4,5-triol?

The InChIKey is YQWMDOJMZHYMNN-UNLHGRHYSA-N. The full InChI is InChI=1S/C21H37N3O10/c1-16-18(26)19(27)20(28)21(34-16)33-7-3-2-6-32-15-17-14-24(23-22-17)4-8-29-10-12-31-13-11-30-9-5-25/h2-3,14,16,18-21,25-28H,4-13,15H2,1H3/b3-2-/t16?,18-,19+,20?,21-/m1/s1.

What are the key properties of (2R,4S,5S)-2-[(Z)-4-[[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]but-2-enoxy]-6-methyloxane-3,4,5-triol?

(2R,4S,5S)-2-[(Z)-4-[[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]but-2-enoxy]-6-methyloxane-3,4,5-triol has a molecular weight of 491.54 g/mol, XLogP of -1.76, 18 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5S)-2-[(Z)-4-[[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]but-2-enoxy]-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 155602445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).