[2-[4-acetyloxy-6-pent-4-enoxy-5-(phenylmethoxycarbonylamino)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate

C62H67NO14 — CID 134998157

About [2-[4-acetyloxy-6-pent-4-enoxy-5-(phenylmethoxycarbonylamino)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate

[2-[4-acetyloxy-6-pent-4-enoxy-5-(phenylmethoxycarbonylamino)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate (PubChem CID 134998157) has the molecular formula C62H67NO14 and a molecular weight of 1050.21 g/mol. Its IUPAC name is [2-[4-acetyloxy-6-pent-4-enoxy-5-(phenylmethoxycarbonylamino)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [2-[4-acetyloxy-6-pent-4-enoxy-5-(phenylmethoxycarbonylamino)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
• PubChem CID: 134998157
• Molecular Formula: C62H67NO14
• Molecular Weight: 1050.21 g/mol
• Exact Mass: 1049.46
• IUPAC Name: [2-[4-acetyloxy-6-pent-4-enoxy-5-(phenylmethoxycarbonylamino)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
• SMILES: C=CCCCOC1OC(COCc2ccccc2)C(OC2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2OC(=O)c2ccccc2)C(OC(C)=O)C1NC(=O)OCc1ccccc1
• InChI: InChI=1S/C62H67NO14/c1-3-4-23-36-69-60-53(63-62(66)72-41-49-32-19-9-20-33-49)56(73-44(2)64)55(52(74-60)43-68-38-46-26-13-6-14-27-46)77-61-58(76-59(65)50-34-21-10-22-35-50)57(71-40-48-30-17-8-18-31-48)54(70-39-47-28-15-7-16-29-47)51(75-61)42-67-37-45-24-11-5-12-25-45/h3,5-22,24-35,51-58,60-61H,1,4,23,36-43H2,2H3,(H,63,66)
• InChIKey: ZJZYAYLUZRUMDM-UHFFFAOYSA-N
• XLogP: 9.86
• TPSA: 164.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 27
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1050.21
LogP ≤ 5	9.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[4-acetyloxy-6-pent-4-enoxy-5-(phenylmethoxycarbonylamino)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?

The IUPAC name of [2-[4-acetyloxy-6-pent-4-enoxy-5-(phenylmethoxycarbonylamino)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate (CID 134998157) is [2-[4-acetyloxy-6-pent-4-enoxy-5-(phenylmethoxycarbonylamino)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate.

What is the SMILES notation for [2-[4-acetyloxy-6-pent-4-enoxy-5-(phenylmethoxycarbonylamino)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?

The canonical SMILES for [2-[4-acetyloxy-6-pent-4-enoxy-5-(phenylmethoxycarbonylamino)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate is C=CCCCOC1OC(COCc2ccccc2)C(OC2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2OC(=O)c2ccccc2)C(OC(C)=O)C1NC(=O)OCc1ccccc1.

What is the InChIKey of [2-[4-acetyloxy-6-pent-4-enoxy-5-(phenylmethoxycarbonylamino)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?

The InChIKey is ZJZYAYLUZRUMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H67NO14/c1-3-4-23-36-69-60-53(63-62(66)72-41-49-32-19-9-20-33-49)56(73-44(2)64)55(52(74-60)43-68-38-46-26-13-6-14-27-46)77-61-58(76-59(65)50-34-21-10-22-35-50)57(71-40-48-30-17-8-18-31-48)54(70-39-47-28-15-7-16-29-47)51(75-61)42-67-37-45-24-11-5-12-25-45/h3,5-22,24-35,51-58,60-61H,1,4,23,36-43H2,2H3,(H,63,66).

What are the key properties of [2-[4-acetyloxy-6-pent-4-enoxy-5-(phenylmethoxycarbonylamino)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?

[2-[4-acetyloxy-6-pent-4-enoxy-5-(phenylmethoxycarbonylamino)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate has a molecular weight of 1050.21 g/mol, XLogP of 9.86, 27 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-acetyloxy-6-pent-4-enoxy-5-(phenylmethoxycarbonylamino)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate is sourced from PubChem (CID 134998157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).