5-O-benzyl 1-O-[4-[4-[(3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)iminomethoxy]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl] 2,2,4,4-tetramethylpentanedioate

C40H59NO8 — CID 144825995

IUPAC5-O-benzyl 1-O-[4-[4-[(3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)iminomethoxy]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl] 2,2,4,4-tetramethylpentanedioate
SMILESCC(C)(CCO/C=N/CCC(C)(C)C(=O)OCc1ccccc1)OCCC(C)(C)OC(=O)C(C)(C)CC(C)(C)C(=O)OCc1ccccc1
InChIInChI=1S/C40H59NO8/c1-36(2,33(42)46-27-31-17-13-11-14-18-31)21-24-41-30-45-25-22-39(7,8)48-26-23-40(9,10)49-35(44)38(5,6)29-37(3,4)34(43)47-28-32-19-15-12-16-20-32/h11-20,30H,21-29H2,1-10H3/b41-30+
InChIKeyJPSBPMKMDOAKFJ-AETRBLLXSA-N
MW681.91 g/mol
LogP8.27
Rot. Bonds21

About 5-O-benzyl 1-O-[4-[4-[(3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)iminomethoxy]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl] 2,2,4,4-tetramethylpentanedioate

5-O-benzyl 1-O-[4-[4-[(3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)iminomethoxy]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl] 2,2,4,4-tetramethylpentanedioate (PubChem CID 144825995) has the molecular formula C40H59NO8 and a molecular weight of 681.91 g/mol. Its IUPAC name is 5-O-benzyl 1-O-[4-[4-[(3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)iminomethoxy]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl] 2,2,4,4-tetramethylpentanedioate.

Molecular Properties

Compound Name5-O-benzyl 1-O-[4-[4-[(3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)iminomethoxy]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl] 2,2,4,4-tetramethylpentanedioate
PubChem CID144825995
Molecular FormulaC40H59NO8
Molecular Weight681.91 g/mol
Exact Mass681.42
IUPAC Name5-O-benzyl 1-O-[4-[4-[(3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)iminomethoxy]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl] 2,2,4,4-tetramethylpentanedioate
SMILESCC(C)(CCO/C=N/CCC(C)(C)C(=O)OCc1ccccc1)OCCC(C)(C)OC(=O)C(C)(C)CC(C)(C)C(=O)OCc1ccccc1
InChIInChI=1S/C40H59NO8/c1-36(2,33(42)46-27-31-17-13-11-14-18-31)21-24-41-30-45-25-22-39(7,8)48-26-23-40(9,10)49-35(44)38(5,6)29-37(3,4)34(43)47-28-32-19-15-12-16-20-32/h11-20,30H,21-29H2,1-10H3/b41-30+
InChIKeyJPSBPMKMDOAKFJ-AETRBLLXSA-N
XLogP8.27
TPSA109.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.91
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-O-benzyl 1-O-[4-[4-[(3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)iminomethoxy]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl] 2,2,4,4-tetramethylpentanedioate?
The IUPAC name of 5-O-benzyl 1-O-[4-[4-[(3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)iminomethoxy]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl] 2,2,4,4-tetramethylpentanedioate (CID 144825995) is 5-O-benzyl 1-O-[4-[4-[(3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)iminomethoxy]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl] 2,2,4,4-tetramethylpentanedioate.
What is the SMILES notation for 5-O-benzyl 1-O-[4-[4-[(3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)iminomethoxy]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl] 2,2,4,4-tetramethylpentanedioate?
The canonical SMILES for 5-O-benzyl 1-O-[4-[4-[(3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)iminomethoxy]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl] 2,2,4,4-tetramethylpentanedioate is CC(C)(CCO/C=N/CCC(C)(C)C(=O)OCc1ccccc1)OCCC(C)(C)OC(=O)C(C)(C)CC(C)(C)C(=O)OCc1ccccc1.
What is the InChIKey of 5-O-benzyl 1-O-[4-[4-[(3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)iminomethoxy]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl] 2,2,4,4-tetramethylpentanedioate?
The InChIKey is JPSBPMKMDOAKFJ-AETRBLLXSA-N. The full InChI is InChI=1S/C40H59NO8/c1-36(2,33(42)46-27-31-17-13-11-14-18-31)21-24-41-30-45-25-22-39(7,8)48-26-23-40(9,10)49-35(44)38(5,6)29-37(3,4)34(43)47-28-32-19-15-12-16-20-32/h11-20,30H,21-29H2,1-10H3/b41-30+.
What are the key properties of 5-O-benzyl 1-O-[4-[4-[(3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)iminomethoxy]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl] 2,2,4,4-tetramethylpentanedioate?
5-O-benzyl 1-O-[4-[4-[(3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)iminomethoxy]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl] 2,2,4,4-tetramethylpentanedioate has a molecular weight of 681.91 g/mol, XLogP of 8.27, 21 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-benzyl 1-O-[4-[4-[(3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)iminomethoxy]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl] 2,2,4,4-tetramethylpentanedioate is sourced from PubChem (CID 144825995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).