diethyl (E)-3-[(2S,3R,4R,5R)-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]oxypent-2-enedioate

C28H34O9 — CID 102088505

About diethyl (E)-3-[(2S,3R,4R,5R)-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]oxypent-2-enedioate

diethyl (E)-3-[(2S,3R,4R,5R)-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]oxypent-2-enedioate (PubChem CID 102088505) has the molecular formula C28H34O9 and a molecular weight of 514.57 g/mol. Its IUPAC name is diethyl (E)-3-[(2S,3R,4R,5R)-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]oxypent-2-enedioate.

Molecular Properties

• Compound Name: diethyl (E)-3-[(2S,3R,4R,5R)-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]oxypent-2-enedioate
• PubChem CID: 102088505
• Molecular Formula: C28H34O9
• Molecular Weight: 514.57 g/mol
• Exact Mass: 514.22
• IUPAC Name: diethyl (E)-3-[(2S,3R,4R,5R)-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]oxypent-2-enedioate
• SMILES: CCOC(=O)/C=C(\CC(=O)OCC)O[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O
• InChI: InChI=1S/C28H34O9/c1-3-33-24(29)15-22(16-25(30)34-4-2)36-28-26(31)27(35-18-21-13-9-6-10-14-21)23(37-28)19-32-17-20-11-7-5-8-12-20/h5-15,23,26-28,31H,3-4,16-19H2,1-2H3/b22-15+/t23-,26-,27+,28-/m1/s1
• InChIKey: LNVYXYDNEKDQMF-WGIFJPLSSA-N
• XLogP: 3.29
• TPSA: 109.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.57
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 diethyl (E)-3-[(2S,3R,4R,5R)-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]oxypent-2-enedioate?

The IUPAC name of diethyl (E)-3-[(2S,3R,4R,5R)-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]oxypent-2-enedioate (CID 102088505) is diethyl (E)-3-[(2S,3R,4R,5R)-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]oxypent-2-enedioate.

What is the SMILES notation for diethyl (E)-3-[(2S,3R,4R,5R)-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]oxypent-2-enedioate?

The canonical SMILES for diethyl (E)-3-[(2S,3R,4R,5R)-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]oxypent-2-enedioate is CCOC(=O)/C=C(\CC(=O)OCC)O[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O.

What is the InChIKey of diethyl (E)-3-[(2S,3R,4R,5R)-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]oxypent-2-enedioate?

The InChIKey is LNVYXYDNEKDQMF-WGIFJPLSSA-N. The full InChI is InChI=1S/C28H34O9/c1-3-33-24(29)15-22(16-25(30)34-4-2)36-28-26(31)27(35-18-21-13-9-6-10-14-21)23(37-28)19-32-17-20-11-7-5-8-12-20/h5-15,23,26-28,31H,3-4,16-19H2,1-2H3/b22-15+/t23-,26-,27+,28-/m1/s1.

What are the key properties of diethyl (E)-3-[(2S,3R,4R,5R)-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]oxypent-2-enedioate?

diethyl (E)-3-[(2S,3R,4R,5R)-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]oxypent-2-enedioate has a molecular weight of 514.57 g/mol, XLogP of 3.29, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl (E)-3-[(2S,3R,4R,5R)-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]oxypent-2-enedioate is sourced from PubChem (CID 102088505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).