methyl (E)-3-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyprop-2-enoate

C38H40O8 — CID 100933134

About methyl (E)-3-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyprop-2-enoate

methyl (E)-3-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyprop-2-enoate (PubChem CID 100933134) has the molecular formula C38H40O8 and a molecular weight of 624.73 g/mol. Its IUPAC name is methyl (E)-3-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyprop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyprop-2-enoate
• PubChem CID: 100933134
• Molecular Formula: C38H40O8
• Molecular Weight: 624.73 g/mol
• Exact Mass: 624.27
• IUPAC Name: methyl (E)-3-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyprop-2-enoate
• SMILES: COC(=O)/C=C/OC1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
• InChI: InChI=1S/C38H40O8/c1-40-34(39)22-23-42-38-37(45-27-32-20-12-5-13-21-32)36(44-26-31-18-10-4-11-19-31)35(43-25-30-16-8-3-9-17-30)33(46-38)28-41-24-29-14-6-2-7-15-29/h2-23,33,35-38H,24-28H2,1H3/b23-22+/t33-,35-,36+,37-,38?/m1/s1
• InChIKey: GWAAFRGVZVQHMQ-VYMFZJBPSA-N
• XLogP: 6.39
• TPSA: 81.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.73
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 methyl (E)-3-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyprop-2-enoate?

The IUPAC name of methyl (E)-3-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyprop-2-enoate (CID 100933134) is methyl (E)-3-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyprop-2-enoate.

What is the SMILES notation for methyl (E)-3-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyprop-2-enoate?

The canonical SMILES for methyl (E)-3-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyprop-2-enoate is COC(=O)/C=C/OC1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.

What is the InChIKey of methyl (E)-3-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyprop-2-enoate?

The InChIKey is GWAAFRGVZVQHMQ-VYMFZJBPSA-N. The full InChI is InChI=1S/C38H40O8/c1-40-34(39)22-23-42-38-37(45-27-32-20-12-5-13-21-32)36(44-26-31-18-10-4-11-19-31)35(43-25-30-16-8-3-9-17-30)33(46-38)28-41-24-29-14-6-2-7-15-29/h2-23,33,35-38H,24-28H2,1H3/b23-22+/t33-,35-,36+,37-,38?/m1/s1.

What are the key properties of methyl (E)-3-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyprop-2-enoate?

methyl (E)-3-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyprop-2-enoate has a molecular weight of 624.73 g/mol, XLogP of 6.39, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyprop-2-enoate is sourced from PubChem (CID 100933134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).