[5-[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-2-pent-4-enoxy-4-phenylmethoxyoxan-3-yl] acetate

C50H61NO11 — CID 58627410

About [5-[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-2-pent-4-enoxy-4-phenylmethoxyoxan-3-yl] acetate

[5-[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-2-pent-4-enoxy-4-phenylmethoxyoxan-3-yl] acetate (PubChem CID 58627410) has the molecular formula C50H61NO11 and a molecular weight of 852.03 g/mol. Its IUPAC name is [5-[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-2-pent-4-enoxy-4-phenylmethoxyoxan-3-yl] acetate.

Molecular Properties

• Compound Name: [5-[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-2-pent-4-enoxy-4-phenylmethoxyoxan-3-yl] acetate
• PubChem CID: 58627410
• Molecular Formula: C50H61NO11
• Molecular Weight: 852.03 g/mol
• Exact Mass: 851.42
• IUPAC Name: [5-[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-2-pent-4-enoxy-4-phenylmethoxyoxan-3-yl] acetate
• SMILES: C=CCCCOC1OC(CC)C(OC2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2NC(C)=O)C(OCc2ccccc2)C1OC(C)=O
• InChI: InChI=1S/C50H61NO11/c1-5-7-20-29-55-50-48(59-36(4)53)47(58-33-40-27-18-11-19-28-40)45(41(6-2)60-50)62-49-43(51-35(3)52)46(57-32-39-25-16-10-17-26-39)44(56-31-38-23-14-9-15-24-38)42(61-49)34-54-30-37-21-12-8-13-22-37/h5,8-19,21-28,41-50H,1,6-7,20,29-34H2,2-4H3,(H,51,52)
• InChIKey: OQHOBEINHILWIC-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 129.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.03
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-2-pent-4-enoxy-4-phenylmethoxyoxan-3-yl] acetate?

The IUPAC name of [5-[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-2-pent-4-enoxy-4-phenylmethoxyoxan-3-yl] acetate (CID 58627410) is [5-[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-2-pent-4-enoxy-4-phenylmethoxyoxan-3-yl] acetate.

What is the SMILES notation for [5-[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-2-pent-4-enoxy-4-phenylmethoxyoxan-3-yl] acetate?

The canonical SMILES for [5-[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-2-pent-4-enoxy-4-phenylmethoxyoxan-3-yl] acetate is C=CCCCOC1OC(CC)C(OC2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2NC(C)=O)C(OCc2ccccc2)C1OC(C)=O.

What is the InChIKey of [5-[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-2-pent-4-enoxy-4-phenylmethoxyoxan-3-yl] acetate?

The InChIKey is OQHOBEINHILWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H61NO11/c1-5-7-20-29-55-50-48(59-36(4)53)47(58-33-40-27-18-11-19-28-40)45(41(6-2)60-50)62-49-43(51-35(3)52)46(57-32-39-25-16-10-17-26-39)44(56-31-38-23-14-9-15-24-38)42(61-49)34-54-30-37-21-12-8-13-22-37/h5,8-19,21-28,41-50H,1,6-7,20,29-34H2,2-4H3,(H,51,52).

What are the key properties of [5-[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-2-pent-4-enoxy-4-phenylmethoxyoxan-3-yl] acetate?

[5-[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-2-pent-4-enoxy-4-phenylmethoxyoxan-3-yl] acetate has a molecular weight of 852.03 g/mol, XLogP of 7.62, 23 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-2-pent-4-enoxy-4-phenylmethoxyoxan-3-yl] acetate is sourced from PubChem (CID 58627410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).