diethyl (E)-3-[(2S,3R,4R,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-3-hydroxy-4-phenylmethoxyoxolan-2-yl]oxypent-2-enedioate

C36H42O10 — CID 102088502

About diethyl (E)-3-[(2S,3R,4R,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-3-hydroxy-4-phenylmethoxyoxolan-2-yl]oxypent-2-enedioate

diethyl (E)-3-[(2S,3R,4R,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-3-hydroxy-4-phenylmethoxyoxolan-2-yl]oxypent-2-enedioate (PubChem CID 102088502) has the molecular formula C36H42O10 and a molecular weight of 634.72 g/mol. Its IUPAC name is diethyl (E)-3-[(2S,3R,4R,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-3-hydroxy-4-phenylmethoxyoxolan-2-yl]oxypent-2-enedioate.

Molecular Properties

• Compound Name: diethyl (E)-3-[(2S,3R,4R,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-3-hydroxy-4-phenylmethoxyoxolan-2-yl]oxypent-2-enedioate
• PubChem CID: 102088502
• Molecular Formula: C36H42O10
• Molecular Weight: 634.72 g/mol
• Exact Mass: 634.28
• IUPAC Name: diethyl (E)-3-[(2S,3R,4R,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-3-hydroxy-4-phenylmethoxyoxolan-2-yl]oxypent-2-enedioate
• SMILES: CCOC(=O)/C=C(\CC(=O)OCC)O[C@@H]1O[C@H]([C@@H](COCc2ccccc2)OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O
• InChI: InChI=1S/C36H42O10/c1-3-41-31(37)20-29(21-32(38)42-4-2)45-36-33(39)35(44-24-28-18-12-7-13-19-28)34(46-36)30(43-23-27-16-10-6-11-17-27)25-40-22-26-14-8-5-9-15-26/h5-20,30,33-36,39H,3-4,21-25H2,1-2H3/b29-20+/t30-,33-,34-,35-,36-/m1/s1
• InChIKey: AUYYDPBBXLPZNF-IKRSQVFSSA-N
• XLogP: 4.88
• TPSA: 118.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.72
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-3-hydroxy-4-phenylmethoxyoxolan-2-yl]oxypent-2-enedioate?

The IUPAC name of diethyl (E)-3-[(2S,3R,4R,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-3-hydroxy-4-phenylmethoxyoxolan-2-yl]oxypent-2-enedioate (CID 102088502) is diethyl (E)-3-[(2S,3R,4R,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-3-hydroxy-4-phenylmethoxyoxolan-2-yl]oxypent-2-enedioate.

What is the SMILES notation for diethyl (E)-3-[(2S,3R,4R,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-3-hydroxy-4-phenylmethoxyoxolan-2-yl]oxypent-2-enedioate?

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

What is the InChIKey of diethyl (E)-3-[(2S,3R,4R,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-3-hydroxy-4-phenylmethoxyoxolan-2-yl]oxypent-2-enedioate?

The InChIKey is AUYYDPBBXLPZNF-IKRSQVFSSA-N. The full InChI is InChI=1S/C36H42O10/c1-3-41-31(37)20-29(21-32(38)42-4-2)45-36-33(39)35(44-24-28-18-12-7-13-19-28)34(46-36)30(43-23-27-16-10-6-11-17-27)25-40-22-26-14-8-5-9-15-26/h5-20,30,33-36,39H,3-4,21-25H2,1-2H3/b29-20+/t30-,33-,34-,35-,36-/m1/s1.

What are the key properties of diethyl (E)-3-[(2S,3R,4R,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-3-hydroxy-4-phenylmethoxyoxolan-2-yl]oxypent-2-enedioate?

diethyl (E)-3-[(2S,3R,4R,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-3-hydroxy-4-phenylmethoxyoxolan-2-yl]oxypent-2-enedioate has a molecular weight of 634.72 g/mol, XLogP of 4.88, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl (E)-3-[(2S,3R,4R,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-3-hydroxy-4-phenylmethoxyoxolan-2-yl]oxypent-2-enedioate is sourced from PubChem (CID 102088502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).