bis[[(2R,3R,4S,5R,6S)-3,4,5,6-tetra(propanoyloxy)oxan-2-yl]methyl] (E)-but-2-enedioate

C40H56O22 — CID 146628841

About bis[[(2R,3R,4S,5R,6S)-3,4,5,6-tetra(propanoyloxy)oxan-2-yl]methyl] (E)-but-2-enedioate

bis[[(2R,3R,4S,5R,6S)-3,4,5,6-tetra(propanoyloxy)oxan-2-yl]methyl] (E)-but-2-enedioate (PubChem CID 146628841) has the molecular formula C40H56O22 and a molecular weight of 888.87 g/mol. Its IUPAC name is bis[[(2R,3R,4S,5R,6S)-3,4,5,6-tetra(propanoyloxy)oxan-2-yl]methyl] (E)-but-2-enedioate.

Molecular Properties

• Compound Name: bis[[(2R,3R,4S,5R,6S)-3,4,5,6-tetra(propanoyloxy)oxan-2-yl]methyl] (E)-but-2-enedioate
• PubChem CID: 146628841
• Molecular Formula: C40H56O22
• Molecular Weight: 888.87 g/mol
• Exact Mass: 888.33
• IUPAC Name: bis[[(2R,3R,4S,5R,6S)-3,4,5,6-tetra(propanoyloxy)oxan-2-yl]methyl] (E)-but-2-enedioate
• SMILES: CCC(=O)O[C@@H]1O[C@H](COC(=O)/C=C/C(=O)OC[C@H]2O[C@@H](OC(=O)CC)[C@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@@H]2OC(=O)CC)[C@@H](OC(=O)CC)[C@H](OC(=O)CC)[C@H]1OC(=O)CC
• InChI: InChI=1S/C40H56O22/c1-9-23(41)55-33-21(53-39(61-29(47)15-7)37(59-27(45)13-5)35(33)57-25(43)11-3)19-51-31(49)17-18-32(50)52-20-22-34(56-24(42)10-2)36(58-26(44)12-4)38(60-28(46)14-6)40(54-22)62-30(48)16-8/h17-18,21-22,33-40H,9-16,19-20H2,1-8H3/b18-17+/t21-,22-,33-,34-,35+,36+,37-,38-,39+,40+/m1/s1
• InChIKey: GVLVHUHAKVUPAU-KFTVEIFHSA-N
• XLogP: 1.92
• TPSA: 281.46 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 22
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.87
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

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[[(2R,3R,4S,5R,6S)-3,4,5,6-tetra(propanoyloxy)oxan-2-yl]methyl] (E)-but-2-enedioate?

The IUPAC name of bis[[(2R,3R,4S,5R,6S)-3,4,5,6-tetra(propanoyloxy)oxan-2-yl]methyl] (E)-but-2-enedioate (CID 146628841) is bis[[(2R,3R,4S,5R,6S)-3,4,5,6-tetra(propanoyloxy)oxan-2-yl]methyl] (E)-but-2-enedioate.

What is the SMILES notation for bis[[(2R,3R,4S,5R,6S)-3,4,5,6-tetra(propanoyloxy)oxan-2-yl]methyl] (E)-but-2-enedioate?

The canonical SMILES for bis[[(2R,3R,4S,5R,6S)-3,4,5,6-tetra(propanoyloxy)oxan-2-yl]methyl] (E)-but-2-enedioate is CCC(=O)O[C@@H]1O[C@H](COC(=O)/C=C/C(=O)OC[C@H]2O[C@@H](OC(=O)CC)[C@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@@H]2OC(=O)CC)[C@@H](OC(=O)CC)[C@H](OC(=O)CC)[C@H]1OC(=O)CC.

What is the InChIKey of bis[[(2R,3R,4S,5R,6S)-3,4,5,6-tetra(propanoyloxy)oxan-2-yl]methyl] (E)-but-2-enedioate?

The InChIKey is GVLVHUHAKVUPAU-KFTVEIFHSA-N. The full InChI is InChI=1S/C40H56O22/c1-9-23(41)55-33-21(53-39(61-29(47)15-7)37(59-27(45)13-5)35(33)57-25(43)11-3)19-51-31(49)17-18-32(50)52-20-22-34(56-24(42)10-2)36(58-26(44)12-4)38(60-28(46)14-6)40(54-22)62-30(48)16-8/h17-18,21-22,33-40H,9-16,19-20H2,1-8H3/b18-17+/t21-,22-,33-,34-,35+,36+,37-,38-,39+,40+/m1/s1.

What are the key properties of bis[[(2R,3R,4S,5R,6S)-3,4,5,6-tetra(propanoyloxy)oxan-2-yl]methyl] (E)-but-2-enedioate?

bis[[(2R,3R,4S,5R,6S)-3,4,5,6-tetra(propanoyloxy)oxan-2-yl]methyl] (E)-but-2-enedioate has a molecular weight of 888.87 g/mol, XLogP of 1.92, 22 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for bis[[(2R,3R,4S,5R,6S)-3,4,5,6-tetra(propanoyloxy)oxan-2-yl]methyl] (E)-but-2-enedioate is sourced from PubChem (CID 146628841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).