3-[(2R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoic acid

C17H24O12 — CID 146938953

About 3-[(2R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoic acid

3-[(2R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoic acid (PubChem CID 146938953) has the molecular formula C17H24O12 and a molecular weight of 420.37 g/mol. Its IUPAC name is 3-[(2R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoic acid.

Molecular Properties

• Compound Name: 3-[(2R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoic acid
• PubChem CID: 146938953
• Molecular Formula: C17H24O12
• Molecular Weight: 420.37 g/mol
• Exact Mass: 420.13
• IUPAC Name: 3-[(2R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoic acid
• SMILES: CC(=O)OCC1O[C@@H](OCCC(=O)O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C17H24O12/c1-8(18)25-7-12-14(26-9(2)19)15(27-10(3)20)16(28-11(4)21)17(29-12)24-6-5-13(22)23/h12,14-17H,5-7H2,1-4H3,(H,22,23)/t12?,14?,15?,16?,17-/m1/s1
• InChIKey: AGMGTHLLONVRDX-LGKSTBGTSA-N
• XLogP: -0.44
• TPSA: 160.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.37
LogP ≤ 5	-0.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoic acid?

The IUPAC name of 3-[(2R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoic acid (CID 146938953) is 3-[(2R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoic acid.

What is the SMILES notation for 3-[(2R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoic acid?

The canonical SMILES for 3-[(2R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoic acid is CC(=O)OCC1O[C@@H](OCCC(=O)O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.

What is the InChIKey of 3-[(2R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoic acid?

The InChIKey is AGMGTHLLONVRDX-LGKSTBGTSA-N. The full InChI is InChI=1S/C17H24O12/c1-8(18)25-7-12-14(26-9(2)19)15(27-10(3)20)16(28-11(4)21)17(29-12)24-6-5-13(22)23/h12,14-17H,5-7H2,1-4H3,(H,22,23)/t12?,14?,15?,16?,17-/m1/s1.

What are the key properties of 3-[(2R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoic acid?

3-[(2R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoic acid has a molecular weight of 420.37 g/mol, XLogP of -0.44, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoic acid is sourced from PubChem (CID 146938953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).