[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-3-[[(2R)-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]methyl acetate

C19H24O12 — CID 101257367

About [(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-3-[[(2R)-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-3-[[(2R)-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]methyl acetate (PubChem CID 101257367) has the molecular formula C19H24O12 and a molecular weight of 444.39 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-3-[[(2R)-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-3-[[(2R)-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]methyl acetate
• PubChem CID: 101257367
• Molecular Formula: C19H24O12
• Molecular Weight: 444.39 g/mol
• Exact Mass: 444.13
• IUPAC Name: [(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-3-[[(2R)-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@@H]1C=CC(=O)CO1
• InChI: InChI=1S/C19H24O12/c1-9(20)25-8-14-16(31-15-6-5-13(24)7-26-15)17(27-10(2)21)18(28-11(3)22)19(30-14)29-12(4)23/h5-6,14-19H,7-8H2,1-4H3/t14-,15-,16-,17+,18-,19-/m1/s1
• InChIKey: UTJDAZIISPLQCK-WVXCVLBUSA-N
• XLogP: -0.43
• TPSA: 149.96 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.39
LogP ≤ 5	-0.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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)-4,5,6-triacetyloxy-3-[[(2R)-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-3-[[(2R)-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]methyl acetate (CID 101257367) is [(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-3-[[(2R)-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-3-[[(2R)-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-3-[[(2R)-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@@H]1C=CC(=O)CO1.

What is the InChIKey of [(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-3-[[(2R)-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]methyl acetate?

The InChIKey is UTJDAZIISPLQCK-WVXCVLBUSA-N. The full InChI is InChI=1S/C19H24O12/c1-9(20)25-8-14-16(31-15-6-5-13(24)7-26-15)17(27-10(2)21)18(28-11(3)22)19(30-14)29-12(4)23/h5-6,14-19H,7-8H2,1-4H3/t14-,15-,16-,17+,18-,19-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-3-[[(2R)-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-3-[[(2R)-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]methyl acetate has a molecular weight of 444.39 g/mol, XLogP of -0.43, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-3-[[(2R)-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 101257367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).