methyl (2S,3R,4S,5S,6R)-2-[[(2S,3R,4S,5S,6R)-2-pent-4-enoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methylperoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylate

C76H82O15 — CID 101144889

About methyl (2S,3R,4S,5S,6R)-2-[[(2S,3R,4S,5S,6R)-2-pent-4-enoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methylperoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylate

methyl (2S,3R,4S,5S,6R)-2-[[(2S,3R,4S,5S,6R)-2-pent-4-enoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methylperoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylate (PubChem CID 101144889) has the molecular formula C76H82O15 and a molecular weight of 1235.48 g/mol. Its IUPAC name is methyl (2S,3R,4S,5S,6R)-2-[[(2S,3R,4S,5S,6R)-2-pent-4-enoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methylperoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3R,4S,5S,6R)-2-[[(2S,3R,4S,5S,6R)-2-pent-4-enoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methylperoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylate
• PubChem CID: 101144889
• Molecular Formula: C76H82O15
• Molecular Weight: 1235.48 g/mol
• Exact Mass: 1234.57
• IUPAC Name: methyl (2S,3R,4S,5S,6R)-2-[[(2S,3R,4S,5S,6R)-2-pent-4-enoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methylperoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylate
• SMILES: C=CCCCO[C@@]1(COO[C@@]2(C(=O)OC)O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
• InChI: InChI=1S/C76H82O15/c1-3-4-29-46-87-75(72(85-53-64-42-25-11-26-43-64)70(83-51-62-38-21-9-22-39-62)68(81-49-60-34-17-7-18-35-60)66(89-75)55-79-47-58-30-13-5-14-31-58)57-88-91-76(74(77)78-2)73(86-54-65-44-27-12-28-45-65)71(84-52-63-40-23-10-24-41-63)69(82-50-61-36-19-8-20-37-61)67(90-76)56-80-48-59-32-15-6-16-33-59/h3,5-28,30-45,66-73H,1,4,29,46-57H2,2H3/t66-,67-,68+,69+,70+,71+,72-,73-,75+,76+/m1/s1
• InChIKey: FZBNWWYHWYXGRL-QSYYVAHUSA-N
• XLogP: 13.23
• TPSA: 146.29 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 36
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1235.48
LogP ≤ 5	13.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4S,5S,6R)-2-[[(2S,3R,4S,5S,6R)-2-pent-4-enoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methylperoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylate?

The IUPAC name of methyl (2S,3R,4S,5S,6R)-2-[[(2S,3R,4S,5S,6R)-2-pent-4-enoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methylperoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylate (CID 101144889) is methyl (2S,3R,4S,5S,6R)-2-[[(2S,3R,4S,5S,6R)-2-pent-4-enoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methylperoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylate.

What is the SMILES notation for methyl (2S,3R,4S,5S,6R)-2-[[(2S,3R,4S,5S,6R)-2-pent-4-enoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methylperoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylate?

The canonical SMILES for methyl (2S,3R,4S,5S,6R)-2-[[(2S,3R,4S,5S,6R)-2-pent-4-enoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methylperoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylate is C=CCCCO[C@@]1(COO[C@@]2(C(=O)OC)O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.

What is the InChIKey of methyl (2S,3R,4S,5S,6R)-2-[[(2S,3R,4S,5S,6R)-2-pent-4-enoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methylperoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylate?

The InChIKey is FZBNWWYHWYXGRL-QSYYVAHUSA-N. The full InChI is InChI=1S/C76H82O15/c1-3-4-29-46-87-75(72(85-53-64-42-25-11-26-43-64)70(83-51-62-38-21-9-22-39-62)68(81-49-60-34-17-7-18-35-60)66(89-75)55-79-47-58-30-13-5-14-31-58)57-88-91-76(74(77)78-2)73(86-54-65-44-27-12-28-45-65)71(84-52-63-40-23-10-24-41-63)69(82-50-61-36-19-8-20-37-61)67(90-76)56-80-48-59-32-15-6-16-33-59/h3,5-28,30-45,66-73H,1,4,29,46-57H2,2H3/t66-,67-,68+,69+,70+,71+,72-,73-,75+,76+/m1/s1.

What are the key properties of methyl (2S,3R,4S,5S,6R)-2-[[(2S,3R,4S,5S,6R)-2-pent-4-enoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methylperoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylate?

methyl (2S,3R,4S,5S,6R)-2-[[(2S,3R,4S,5S,6R)-2-pent-4-enoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methylperoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylate has a molecular weight of 1235.48 g/mol, XLogP of 13.23, 36 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3R,4S,5S,6R)-2-[[(2S,3R,4S,5S,6R)-2-pent-4-enoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methylperoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylate is sourced from PubChem (CID 101144889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).