[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-4-oxopent-2-en-2-yl]oxyoxan-2-yl]methyl acetate

C19H26O11 — CID 10693920

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-4-oxopent-2-en-2-yl]oxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-4-oxopent-2-en-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 10693920) has the molecular formula C19H26O11 and a molecular weight of 430.41 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-4-oxopent-2-en-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-4-oxopent-2-en-2-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 10693920
• Molecular Formula: C19H26O11
• Molecular Weight: 430.41 g/mol
• Exact Mass: 430.15
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-4-oxopent-2-en-2-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)/C=C(\C)O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C19H26O11/c1-9(20)7-10(2)26-19-18(29-14(6)24)17(28-13(5)23)16(27-12(4)22)15(30-19)8-25-11(3)21/h7,15-19H,8H2,1-6H3/b10-7+/t15-,16-,17+,18-,19+/m1/s1
• InChIKey: YPQNBJDQJHOMMF-IZLOFHMYSA-N
• XLogP: 0.58
• TPSA: 140.73 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.41
LogP ≤ 5	0.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-4-oxopent-2-en-2-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-4-oxopent-2-en-2-yl]oxyoxan-2-yl]methyl acetate (CID 10693920) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-4-oxopent-2-en-2-yl]oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-4-oxopent-2-en-2-yl]oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-4-oxopent-2-en-2-yl]oxyoxan-2-yl]methyl acetate is CC(=O)/C=C(\C)O[C@H]1O[C@H](COC(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,6R)-3,4,5-triacetyloxy-6-[(E)-4-oxopent-2-en-2-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is YPQNBJDQJHOMMF-IZLOFHMYSA-N. The full InChI is InChI=1S/C19H26O11/c1-9(20)7-10(2)26-19-18(29-14(6)24)17(28-13(5)23)16(27-12(4)22)15(30-19)8-25-11(3)21/h7,15-19H,8H2,1-6H3/b10-7+/t15-,16-,17+,18-,19+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-4-oxopent-2-en-2-yl]oxyoxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-4-oxopent-2-en-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 430.41 g/mol, XLogP of 0.58, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-4-oxopent-2-en-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 10693920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).