1-O-benzyl 2-O-methyl (2S,7R,9R)-9-acetyloxy-7-[tert-butyl(dimethyl)silyl]oxy-4-oxoazonane-1,2-dicarboxylate

C26H39NO8Si — CID 10839731

IUPAC1-O-benzyl 2-O-methyl (2S,7R,9R)-9-acetyloxy-7-[tert-butyl(dimethyl)silyl]oxy-4-oxoazonane-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC(=O)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](OC(C)=O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C26H39NO8Si/c1-18(28)34-23-16-21(35-36(6,7)26(2,3)4)14-13-20(29)15-22(24(30)32-5)27(23)25(31)33-17-19-11-9-8-10-12-19/h8-12,21-23H,13-17H2,1-7H3/t21-,22+,23-/m1/s1
InChIKeyWXKWXSHGVAUJSW-XPWALMASSA-N
MW521.68 g/mol
LogP4.59
Rot. Bonds6

About 1-O-benzyl 2-O-methyl (2S,7R,9R)-9-acetyloxy-7-[tert-butyl(dimethyl)silyl]oxy-4-oxoazonane-1,2-dicarboxylate

1-O-benzyl 2-O-methyl (2S,7R,9R)-9-acetyloxy-7-[tert-butyl(dimethyl)silyl]oxy-4-oxoazonane-1,2-dicarboxylate (PubChem CID 10839731) has the molecular formula C26H39NO8Si and a molecular weight of 521.68 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl (2S,7R,9R)-9-acetyloxy-7-[tert-butyl(dimethyl)silyl]oxy-4-oxoazonane-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl (2S,7R,9R)-9-acetyloxy-7-[tert-butyl(dimethyl)silyl]oxy-4-oxoazonane-1,2-dicarboxylate
PubChem CID10839731
Molecular FormulaC26H39NO8Si
Molecular Weight521.68 g/mol
Exact Mass521.24
IUPAC Name1-O-benzyl 2-O-methyl (2S,7R,9R)-9-acetyloxy-7-[tert-butyl(dimethyl)silyl]oxy-4-oxoazonane-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC(=O)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](OC(C)=O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C26H39NO8Si/c1-18(28)34-23-16-21(35-36(6,7)26(2,3)4)14-13-20(29)15-22(24(30)32-5)27(23)25(31)33-17-19-11-9-8-10-12-19/h8-12,21-23H,13-17H2,1-7H3/t21-,22+,23-/m1/s1
InChIKeyWXKWXSHGVAUJSW-XPWALMASSA-N
XLogP4.59
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.68
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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CID 14629884
benzyl 2-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetate
CID 160532130
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6-O-benzyl 7-O-methyl (3aS,4R,5aR,7S,8aR,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-8a-(oxan-2-yloxy)-2-oxo-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate
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CID 134969955
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CID 11196673
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CID 139743870

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl (2S,7R,9R)-9-acetyloxy-7-[tert-butyl(dimethyl)silyl]oxy-4-oxoazonane-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-methyl (2S,7R,9R)-9-acetyloxy-7-[tert-butyl(dimethyl)silyl]oxy-4-oxoazonane-1,2-dicarboxylate (CID 10839731) is 1-O-benzyl 2-O-methyl (2S,7R,9R)-9-acetyloxy-7-[tert-butyl(dimethyl)silyl]oxy-4-oxoazonane-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-methyl (2S,7R,9R)-9-acetyloxy-7-[tert-butyl(dimethyl)silyl]oxy-4-oxoazonane-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-methyl (2S,7R,9R)-9-acetyloxy-7-[tert-butyl(dimethyl)silyl]oxy-4-oxoazonane-1,2-dicarboxylate is COC(=O)[C@@H]1CC(=O)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](OC(C)=O)N1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-methyl (2S,7R,9R)-9-acetyloxy-7-[tert-butyl(dimethyl)silyl]oxy-4-oxoazonane-1,2-dicarboxylate?
The InChIKey is WXKWXSHGVAUJSW-XPWALMASSA-N. The full InChI is InChI=1S/C26H39NO8Si/c1-18(28)34-23-16-21(35-36(6,7)26(2,3)4)14-13-20(29)15-22(24(30)32-5)27(23)25(31)33-17-19-11-9-8-10-12-19/h8-12,21-23H,13-17H2,1-7H3/t21-,22+,23-/m1/s1.
What are the key properties of 1-O-benzyl 2-O-methyl (2S,7R,9R)-9-acetyloxy-7-[tert-butyl(dimethyl)silyl]oxy-4-oxoazonane-1,2-dicarboxylate?
1-O-benzyl 2-O-methyl (2S,7R,9R)-9-acetyloxy-7-[tert-butyl(dimethyl)silyl]oxy-4-oxoazonane-1,2-dicarboxylate has a molecular weight of 521.68 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-methyl (2S,7R,9R)-9-acetyloxy-7-[tert-butyl(dimethyl)silyl]oxy-4-oxoazonane-1,2-dicarboxylate is sourced from PubChem (CID 10839731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).