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

C19H26O12 — CID 118306686

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

[(3R,4S,5S,6R)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl] 4-oxopentanoate (PubChem CID 118306686) has the molecular formula C19H26O12 and a molecular weight of 446.41 g/mol. Its IUPAC name is [(3R,4S,5S,6R)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl] 4-oxopentanoate.

Molecular Properties

• Compound Name: [(3R,4S,5S,6R)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl] 4-oxopentanoate
• PubChem CID: 118306686
• Molecular Formula: C19H26O12
• Molecular Weight: 446.41 g/mol
• Exact Mass: 446.14
• IUPAC Name: [(3R,4S,5S,6R)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl] 4-oxopentanoate
• SMILES: CC(=O)CCC(=O)O[C@H]1C(OC(C)=O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C19H26O12/c1-9(20)6-7-15(25)31-18-17(28-12(4)23)16(27-11(3)22)14(8-26-10(2)21)30-19(18)29-13(5)24/h14,16-19H,6-8H2,1-5H3/t14-,16+,17+,18-,19?/m1/s1
• InChIKey: KOXMHGKRRJDTTO-WVODPDTASA-N
• XLogP: -0.02
• TPSA: 157.80 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.41
LogP ≤ 5	-0.02
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 [(3R,4S,5S,6R)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl] 4-oxopentanoate?

The IUPAC name of [(3R,4S,5S,6R)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl] 4-oxopentanoate (CID 118306686) is [(3R,4S,5S,6R)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl] 4-oxopentanoate.

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

The canonical SMILES for [(3R,4S,5S,6R)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl] 4-oxopentanoate is CC(=O)CCC(=O)O[C@H]1C(OC(C)=O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.

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

The InChIKey is KOXMHGKRRJDTTO-WVODPDTASA-N. The full InChI is InChI=1S/C19H26O12/c1-9(20)6-7-15(25)31-18-17(28-12(4)23)16(27-11(3)22)14(8-26-10(2)21)30-19(18)29-13(5)24/h14,16-19H,6-8H2,1-5H3/t14-,16+,17+,18-,19?/m1/s1.

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

[(3R,4S,5S,6R)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl] 4-oxopentanoate has a molecular weight of 446.41 g/mol, XLogP of -0.02, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,5S,6R)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl] 4-oxopentanoate is sourced from PubChem (CID 118306686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).