[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybut-2-enoxy]oxan-2-yl]methyl acetate

C32H44O20 — CID 11814637

About [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybut-2-enoxy]oxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybut-2-enoxy]oxan-2-yl]methyl acetate (PubChem CID 11814637) has the molecular formula C32H44O20 and a molecular weight of 748.68 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybut-2-enoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybut-2-enoxy]oxan-2-yl]methyl acetate
• PubChem CID: 11814637
• Molecular Formula: C32H44O20
• Molecular Weight: 748.68 g/mol
• Exact Mass: 748.24
• IUPAC Name: [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybut-2-enoxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](OC/C=C/CO[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C32H44O20/c1-15(33)43-13-23-25(45-17(3)35)27(47-19(5)37)29(49-21(7)39)31(51-23)41-11-9-10-12-42-32-30(50-22(8)40)28(48-20(6)38)26(46-18(4)36)24(52-32)14-44-16(2)34/h9-10,23-32H,11-14H2,1-8H3/b10-9+/t23-,24-,25+,26+,27+,28+,29-,30-,31-,32-/m1/s1
• InChIKey: DUGLBSDVTZENMW-JZIKBOPTSA-N
• XLogP: -0.26
• TPSA: 247.32 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.68
LogP ≤ 5	-0.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybut-2-enoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybut-2-enoxy]oxan-2-yl]methyl acetate (CID 11814637) is [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybut-2-enoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybut-2-enoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybut-2-enoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](OC/C=C/CO[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybut-2-enoxy]oxan-2-yl]methyl acetate?

The InChIKey is DUGLBSDVTZENMW-JZIKBOPTSA-N. The full InChI is InChI=1S/C32H44O20/c1-15(33)43-13-23-25(45-17(3)35)27(47-19(5)37)29(49-21(7)39)31(51-23)41-11-9-10-12-42-32-30(50-22(8)40)28(48-20(6)38)26(46-18(4)36)24(52-32)14-44-16(2)34/h9-10,23-32H,11-14H2,1-8H3/b10-9+/t23-,24-,25+,26+,27+,28+,29-,30-,31-,32-/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybut-2-enoxy]oxan-2-yl]methyl acetate?

[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybut-2-enoxy]oxan-2-yl]methyl acetate has a molecular weight of 748.68 g/mol, XLogP of -0.26, 16 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybut-2-enoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 11814637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).