bis[(2S,3R,4S,5S)-3,4,5-tri(propanoyloxy)oxan-2-yl] (E)-but-2-enedioate

C32H44O18 — CID 146628844

About bis[(2S,3R,4S,5S)-3,4,5-tri(propanoyloxy)oxan-2-yl] (E)-but-2-enedioate

bis[(2S,3R,4S,5S)-3,4,5-tri(propanoyloxy)oxan-2-yl] (E)-but-2-enedioate (PubChem CID 146628844) has the molecular formula C32H44O18 and a molecular weight of 716.69 g/mol. Its IUPAC name is bis[(2S,3R,4S,5S)-3,4,5-tri(propanoyloxy)oxan-2-yl] (E)-but-2-enedioate.

Molecular Properties

• Compound Name: bis[(2S,3R,4S,5S)-3,4,5-tri(propanoyloxy)oxan-2-yl] (E)-but-2-enedioate
• PubChem CID: 146628844
• Molecular Formula: C32H44O18
• Molecular Weight: 716.69 g/mol
• Exact Mass: 716.25
• IUPAC Name: bis[(2S,3R,4S,5S)-3,4,5-tri(propanoyloxy)oxan-2-yl] (E)-but-2-enedioate
• SMILES: CCC(=O)O[C@@H]1[C@@H](OC(=O)CC)[C@H](OC(=O)/C=C/C(=O)O[C@@H]2OC[C@H](OC(=O)CC)[C@H](OC(=O)CC)[C@H]2OC(=O)CC)OC[C@@H]1OC(=O)CC
• InChI: InChI=1S/C32H44O18/c1-7-19(33)43-17-15-41-31(29(47-23(37)11-5)27(17)45-21(35)9-3)49-25(39)13-14-26(40)50-32-30(48-24(38)12-6)28(46-22(36)10-4)18(16-42-32)44-20(34)8-2/h13-14,17-18,27-32H,7-12,15-16H2,1-6H3/b14-13+/t17-,18-,27-,28-,29+,30+,31-,32-/m0/s1
• InChIKey: ZFPGCYJTYXKCKD-KZSVOZEISA-N
• XLogP: 1.27
• TPSA: 228.86 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.69
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis[(2S,3R,4S,5S)-3,4,5-tri(propanoyloxy)oxan-2-yl] (E)-but-2-enedioate?

The IUPAC name of bis[(2S,3R,4S,5S)-3,4,5-tri(propanoyloxy)oxan-2-yl] (E)-but-2-enedioate (CID 146628844) is bis[(2S,3R,4S,5S)-3,4,5-tri(propanoyloxy)oxan-2-yl] (E)-but-2-enedioate.

What is the SMILES notation for bis[(2S,3R,4S,5S)-3,4,5-tri(propanoyloxy)oxan-2-yl] (E)-but-2-enedioate?

The canonical SMILES for bis[(2S,3R,4S,5S)-3,4,5-tri(propanoyloxy)oxan-2-yl] (E)-but-2-enedioate is CCC(=O)O[C@@H]1[C@@H](OC(=O)CC)[C@H](OC(=O)/C=C/C(=O)O[C@@H]2OC[C@H](OC(=O)CC)[C@H](OC(=O)CC)[C@H]2OC(=O)CC)OC[C@@H]1OC(=O)CC.

What is the InChIKey of bis[(2S,3R,4S,5S)-3,4,5-tri(propanoyloxy)oxan-2-yl] (E)-but-2-enedioate?

The InChIKey is ZFPGCYJTYXKCKD-KZSVOZEISA-N. The full InChI is InChI=1S/C32H44O18/c1-7-19(33)43-17-15-41-31(29(47-23(37)11-5)27(17)45-21(35)9-3)49-25(39)13-14-26(40)50-32-30(48-24(38)12-6)28(46-22(36)10-4)18(16-42-32)44-20(34)8-2/h13-14,17-18,27-32H,7-12,15-16H2,1-6H3/b14-13+/t17-,18-,27-,28-,29+,30+,31-,32-/m0/s1.

What are the key properties of bis[(2S,3R,4S,5S)-3,4,5-tri(propanoyloxy)oxan-2-yl] (E)-but-2-enedioate?

bis[(2S,3R,4S,5S)-3,4,5-tri(propanoyloxy)oxan-2-yl] (E)-but-2-enedioate has a molecular weight of 716.69 g/mol, XLogP of 1.27, 16 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for bis[(2S,3R,4S,5S)-3,4,5-tri(propanoyloxy)oxan-2-yl] (E)-but-2-enedioate is sourced from PubChem (CID 146628844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).