[(2R,3R,4R,6R)-3,4-diacetyloxy-6-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate

C24H41NO12 — CID 126647911

About [(2R,3R,4R,6R)-3,4-diacetyloxy-6-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate

[(2R,3R,4R,6R)-3,4-diacetyloxy-6-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate (PubChem CID 126647911) has the molecular formula C24H41NO12 and a molecular weight of 535.59 g/mol. Its IUPAC name is [(2R,3R,4R,6R)-3,4-diacetyloxy-6-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,6R)-3,4-diacetyloxy-6-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
• PubChem CID: 126647911
• Molecular Formula: C24H41NO12
• Molecular Weight: 535.59 g/mol
• Exact Mass: 535.26
• IUPAC Name: [(2R,3R,4R,6R)-3,4-diacetyloxy-6-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
• SMILES: CCCCNC(=O)COCCOCCOCCO[C@H]1C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)O1
• InChI: InChI=1S/C24H41NO12/c1-5-6-7-25-22(29)16-32-11-10-30-8-9-31-12-13-33-23-14-20(35-18(3)27)24(36-19(4)28)21(37-23)15-34-17(2)26/h20-21,23-24H,5-16H2,1-4H3,(H,25,29)/t20-,21-,23-,24-/m1/s1
• InChIKey: DSGMRFLVOZLUPB-LUGTWXOSSA-N
• XLogP: 0.51
• TPSA: 154.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.59
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,6R)-3,4-diacetyloxy-6-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,6R)-3,4-diacetyloxy-6-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate (CID 126647911) is [(2R,3R,4R,6R)-3,4-diacetyloxy-6-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4R,6R)-3,4-diacetyloxy-6-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R,6R)-3,4-diacetyloxy-6-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate is CCCCNC(=O)COCCOCCOCCO[C@H]1C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)O1.

What is the InChIKey of [(2R,3R,4R,6R)-3,4-diacetyloxy-6-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate?

The InChIKey is DSGMRFLVOZLUPB-LUGTWXOSSA-N. The full InChI is InChI=1S/C24H41NO12/c1-5-6-7-25-22(29)16-32-11-10-30-8-9-31-12-13-33-23-14-20(35-18(3)27)24(36-19(4)28)21(37-23)15-34-17(2)26/h20-21,23-24H,5-16H2,1-4H3,(H,25,29)/t20-,21-,23-,24-/m1/s1.

What are the key properties of [(2R,3R,4R,6R)-3,4-diacetyloxy-6-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate?

[(2R,3R,4R,6R)-3,4-diacetyloxy-6-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate has a molecular weight of 535.59 g/mol, XLogP of 0.51, 19 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,6R)-3,4-diacetyloxy-6-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 126647911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).