[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1R,2S,3R,4R,5S)-4-acetyloxy-2-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl]oxy]oxan-2-yl]methyl acetate

C23H30O15 — CID 11387236

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1R,2S,3R,4R,5S)-4-acetyloxy-2-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl]oxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1R,2S,3R,4R,5S)-4-acetyloxy-2-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl]oxy]oxan-2-yl]methyl acetate (PubChem CID 11387236) has the molecular formula C23H30O15 and a molecular weight of 546.48 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1R,2S,3R,4R,5S)-4-acetyloxy-2-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl]oxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1R,2S,3R,4R,5S)-4-acetyloxy-2-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl]oxy]oxan-2-yl]methyl acetate
• PubChem CID: 11387236
• Molecular Formula: C23H30O15
• Molecular Weight: 546.48 g/mol
• Exact Mass: 546.16
• IUPAC Name: [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1R,2S,3R,4R,5S)-4-acetyloxy-2-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl]oxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H]3C[C@H](OC3=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C23H30O15/c1-8(24)31-7-15-18(33-10(3)26)20(34-11(4)27)21(35-12(5)28)23(37-15)38-19-16(29)13-6-14(36-22(13)30)17(19)32-9(2)25/h13-21,23,29H,6-7H2,1-5H3/t13-,14+,15-,16+,17-,18-,19-,20+,21-,23+/m1/s1
• InChIKey: ZKHYJPPCRBZNSU-WZWCEBQHSA-N
• XLogP: -1.31
• TPSA: 196.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.48
LogP ≤ 5	-1.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1R,2S,3R,4R,5S)-4-acetyloxy-2-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl]oxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1R,2S,3R,4R,5S)-4-acetyloxy-2-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl]oxy]oxan-2-yl]methyl acetate (CID 11387236) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1R,2S,3R,4R,5S)-4-acetyloxy-2-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl]oxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1R,2S,3R,4R,5S)-4-acetyloxy-2-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl]oxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1R,2S,3R,4R,5S)-4-acetyloxy-2-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl]oxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H]3C[C@H](OC3=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,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1R,2S,3R,4R,5S)-4-acetyloxy-2-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl]oxy]oxan-2-yl]methyl acetate?

The InChIKey is ZKHYJPPCRBZNSU-WZWCEBQHSA-N. The full InChI is InChI=1S/C23H30O15/c1-8(24)31-7-15-18(33-10(3)26)20(34-11(4)27)21(35-12(5)28)23(37-15)38-19-16(29)13-6-14(36-22(13)30)17(19)32-9(2)25/h13-21,23,29H,6-7H2,1-5H3/t13-,14+,15-,16+,17-,18-,19-,20+,21-,23+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1R,2S,3R,4R,5S)-4-acetyloxy-2-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl]oxy]oxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1R,2S,3R,4R,5S)-4-acetyloxy-2-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl]oxy]oxan-2-yl]methyl acetate has a molecular weight of 546.48 g/mol, XLogP of -1.31, 8 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1R,2S,3R,4R,5S)-4-acetyloxy-2-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl]oxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 11387236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).