[5-(1,3-dioxoisoindol-2-yl)-6-[5-(1,3-dioxoisoindol-2-yl)-6-fluoro-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate

C58H53FN2O13 — CID 134998686

IUPAC[5-(1,3-dioxoisoindol-2-yl)-6-[5-(1,3-dioxoisoindol-2-yl)-6-fluoro-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
SMILESCC(=O)OC1C(COCc2ccccc2)OC(OC2C(COCc3ccccc3)OC(F)C(N3C(=O)c4ccccc4C3=O)C2OCc2ccccc2)C(N2C(=O)c3ccccc3C2=O)C1OCc1ccccc1
InChIInChI=1S/C58H53FN2O13/c1-36(62)71-49-46(35-68-31-38-20-8-3-9-21-38)73-58(48(52(49)70-33-40-24-12-5-13-25-40)61-56(65)43-28-16-17-29-44(43)57(61)66)74-50-45(34-67-30-37-18-6-2-7-19-37)72-53(59)47(51(50)69-32-39-22-10-4-11-23-39)60-54(63)41-26-14-15-27-42(41)55(60)64/h2-29,45-53,58H,30-35H2,1H3
InChIKeyUXKREYALCZKTIH-UHFFFAOYSA-N
MW1005.06 g/mol
LogP7.66
Rot. Bonds19

About [5-(1,3-dioxoisoindol-2-yl)-6-[5-(1,3-dioxoisoindol-2-yl)-6-fluoro-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate

[5-(1,3-dioxoisoindol-2-yl)-6-[5-(1,3-dioxoisoindol-2-yl)-6-fluoro-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate (PubChem CID 134998686) has the molecular formula C58H53FN2O13 and a molecular weight of 1005.06 g/mol. Its IUPAC name is [5-(1,3-dioxoisoindol-2-yl)-6-[5-(1,3-dioxoisoindol-2-yl)-6-fluoro-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[5-(1,3-dioxoisoindol-2-yl)-6-[5-(1,3-dioxoisoindol-2-yl)-6-fluoro-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
PubChem CID134998686
Molecular FormulaC58H53FN2O13
Molecular Weight1005.06 g/mol
Exact Mass1004.35
IUPAC Name[5-(1,3-dioxoisoindol-2-yl)-6-[5-(1,3-dioxoisoindol-2-yl)-6-fluoro-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
SMILESCC(=O)OC1C(COCc2ccccc2)OC(OC2C(COCc3ccccc3)OC(F)C(N3C(=O)c4ccccc4C3=O)C2OCc2ccccc2)C(N2C(=O)c3ccccc3C2=O)C1OCc1ccccc1
InChIInChI=1S/C58H53FN2O13/c1-36(62)71-49-46(35-68-31-38-20-8-3-9-21-38)73-58(48(52(49)70-33-40-24-12-5-13-25-40)61-56(65)43-28-16-17-29-44(43)57(61)66)74-50-45(34-67-30-37-18-6-2-7-19-37)72-53(59)47(51(50)69-32-39-22-10-4-11-23-39)60-54(63)41-26-14-15-27-42(41)55(60)64/h2-29,45-53,58H,30-35H2,1H3
InChIKeyUXKREYALCZKTIH-UHFFFAOYSA-N
XLogP7.66
TPSA165.67 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001005.06
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(1,3-dioxoisoindol-2-yl)-6-[5-(1,3-dioxoisoindol-2-yl)-6-fluoro-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate?
The IUPAC name of [5-(1,3-dioxoisoindol-2-yl)-6-[5-(1,3-dioxoisoindol-2-yl)-6-fluoro-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate (CID 134998686) is [5-(1,3-dioxoisoindol-2-yl)-6-[5-(1,3-dioxoisoindol-2-yl)-6-fluoro-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate.
What is the SMILES notation for [5-(1,3-dioxoisoindol-2-yl)-6-[5-(1,3-dioxoisoindol-2-yl)-6-fluoro-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate?
The canonical SMILES for [5-(1,3-dioxoisoindol-2-yl)-6-[5-(1,3-dioxoisoindol-2-yl)-6-fluoro-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate is CC(=O)OC1C(COCc2ccccc2)OC(OC2C(COCc3ccccc3)OC(F)C(N3C(=O)c4ccccc4C3=O)C2OCc2ccccc2)C(N2C(=O)c3ccccc3C2=O)C1OCc1ccccc1.
What is the InChIKey of [5-(1,3-dioxoisoindol-2-yl)-6-[5-(1,3-dioxoisoindol-2-yl)-6-fluoro-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate?
The InChIKey is UXKREYALCZKTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H53FN2O13/c1-36(62)71-49-46(35-68-31-38-20-8-3-9-21-38)73-58(48(52(49)70-33-40-24-12-5-13-25-40)61-56(65)43-28-16-17-29-44(43)57(61)66)74-50-45(34-67-30-37-18-6-2-7-19-37)72-53(59)47(51(50)69-32-39-22-10-4-11-23-39)60-54(63)41-26-14-15-27-42(41)55(60)64/h2-29,45-53,58H,30-35H2,1H3.
What are the key properties of [5-(1,3-dioxoisoindol-2-yl)-6-[5-(1,3-dioxoisoindol-2-yl)-6-fluoro-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate?
[5-(1,3-dioxoisoindol-2-yl)-6-[5-(1,3-dioxoisoindol-2-yl)-6-fluoro-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate has a molecular weight of 1005.06 g/mol, XLogP of 7.66, 19 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,3-dioxoisoindol-2-yl)-6-[5-(1,3-dioxoisoindol-2-yl)-6-fluoro-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 134998686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).