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

C19H26O12 — CID 3247064

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

2-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl prop-2-enoate (PubChem CID 3247064) has the molecular formula C19H26O12 and a molecular weight of 446.41 g/mol. Its IUPAC name is 2-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl prop-2-enoate.

Molecular Properties

• Compound Name: 2-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl prop-2-enoate
• PubChem CID: 3247064
• Molecular Formula: C19H26O12
• Molecular Weight: 446.41 g/mol
• Exact Mass: 446.14
• IUPAC Name: 2-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl prop-2-enoate
• SMILES: C=CC(=O)OCCO[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/C19H26O12/c1-6-15(24)25-7-8-26-19-18(30-13(5)23)17(29-12(4)22)16(28-11(3)21)14(31-19)9-27-10(2)20/h6,14,16-19H,1,7-9H2,2-5H3/t14-,16+,17+,18-,19-/m1/s1
• InChIKey: XGCVASALBGQZAE-QFACEVIFSA-N
• XLogP: -0.18
• TPSA: 149.96 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.41
LogP ≤ 5	-0.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl prop-2-enoate?

The IUPAC name of 2-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl prop-2-enoate (CID 3247064) is 2-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl prop-2-enoate.

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

The canonical SMILES for 2-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl prop-2-enoate is C=CC(=O)OCCO[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 2-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl prop-2-enoate?

The InChIKey is XGCVASALBGQZAE-QFACEVIFSA-N. The full InChI is InChI=1S/C19H26O12/c1-6-15(24)25-7-8-26-19-18(30-13(5)23)17(29-12(4)22)16(28-11(3)21)14(31-19)9-27-10(2)20/h6,14,16-19H,1,7-9H2,2-5H3/t14-,16+,17+,18-,19-/m1/s1.

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

2-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl prop-2-enoate has a molecular weight of 446.41 g/mol, XLogP of -0.18, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl prop-2-enoate is sourced from PubChem (CID 3247064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).