[2-tert-butyl-3-[4-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]but-1-ynyl]-5-iodophenyl]-[sulfonyl(2-trimethylsilylethoxy)methyl]carbamic acid

C40H55IN2O10SSi — CID 87917765

IUPAC[2-tert-butyl-3-[4-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]but-1-ynyl]-5-iodophenyl]-[sulfonyl(2-trimethylsilylethoxy)methyl]carbamic acid
SMILESCC1(C)OCc2cc([C@@H]3CN(CCCCCCOCCC#Cc4cc(I)cc(N(C(=O)O)C(OCC[Si](C)(C)C)=S(=O)=O)c4C(C)(C)C)C(=O)O3)ccc2O1
InChIInChI=1S/C40H55IN2O10SSi/c1-39(2,3)35-29(24-31(41)25-32(35)43(36(44)45)38(54(47)48)50-21-22-55(6,7)8)15-11-14-20-49-19-13-10-9-12-18-42-26-34(52-37(42)46)28-16-17-33-30(23-28)27-51-40(4,5)53-33/h16-17,23-25,34H,9-10,12-14,18-22,26-27H2,1-8H3,(H,44,45)/t34-/m0/s1
InChIKeyVMJBSIUPKGLMAF-UMSFTDKQSA-N
MW910.94 g/mol
LogP8.55
Rot. Bonds14

About [2-tert-butyl-3-[4-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]but-1-ynyl]-5-iodophenyl]-[sulfonyl(2-trimethylsilylethoxy)methyl]carbamic acid

[2-tert-butyl-3-[4-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]but-1-ynyl]-5-iodophenyl]-[sulfonyl(2-trimethylsilylethoxy)methyl]carbamic acid (PubChem CID 87917765) has the molecular formula C40H55IN2O10SSi and a molecular weight of 910.94 g/mol. Its IUPAC name is [2-tert-butyl-3-[4-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]but-1-ynyl]-5-iodophenyl]-[sulfonyl(2-trimethylsilylethoxy)methyl]carbamic acid.

Molecular Properties

Compound Name[2-tert-butyl-3-[4-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]but-1-ynyl]-5-iodophenyl]-[sulfonyl(2-trimethylsilylethoxy)methyl]carbamic acid
PubChem CID87917765
Molecular FormulaC40H55IN2O10SSi
Molecular Weight910.94 g/mol
Exact Mass910.24
IUPAC Name[2-tert-butyl-3-[4-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]but-1-ynyl]-5-iodophenyl]-[sulfonyl(2-trimethylsilylethoxy)methyl]carbamic acid
SMILESCC1(C)OCc2cc([C@@H]3CN(CCCCCCOCCC#Cc4cc(I)cc(N(C(=O)O)C(OCC[Si](C)(C)C)=S(=O)=O)c4C(C)(C)C)C(=O)O3)ccc2O1
InChIInChI=1S/C40H55IN2O10SSi/c1-39(2,3)35-29(24-31(41)25-32(35)43(36(44)45)38(54(47)48)50-21-22-55(6,7)8)15-11-14-20-49-19-13-10-9-12-18-42-26-34(52-37(42)46)28-16-17-33-30(23-28)27-51-40(4,5)53-33/h16-17,23-25,34H,9-10,12-14,18-22,26-27H2,1-8H3,(H,44,45)/t34-/m0/s1
InChIKeyVMJBSIUPKGLMAF-UMSFTDKQSA-N
XLogP8.55
TPSA141.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500910.94
LogP ≤ 58.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-3-[4-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]but-1-ynyl]-5-iodophenyl]-[sulfonyl(2-trimethylsilylethoxy)methyl]carbamic acid?
The IUPAC name of [2-tert-butyl-3-[4-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]but-1-ynyl]-5-iodophenyl]-[sulfonyl(2-trimethylsilylethoxy)methyl]carbamic acid (CID 87917765) is [2-tert-butyl-3-[4-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]but-1-ynyl]-5-iodophenyl]-[sulfonyl(2-trimethylsilylethoxy)methyl]carbamic acid.
What is the SMILES notation for [2-tert-butyl-3-[4-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]but-1-ynyl]-5-iodophenyl]-[sulfonyl(2-trimethylsilylethoxy)methyl]carbamic acid?
The canonical SMILES for [2-tert-butyl-3-[4-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]but-1-ynyl]-5-iodophenyl]-[sulfonyl(2-trimethylsilylethoxy)methyl]carbamic acid is CC1(C)OCc2cc([C@@H]3CN(CCCCCCOCCC#Cc4cc(I)cc(N(C(=O)O)C(OCC[Si](C)(C)C)=S(=O)=O)c4C(C)(C)C)C(=O)O3)ccc2O1.
What is the InChIKey of [2-tert-butyl-3-[4-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]but-1-ynyl]-5-iodophenyl]-[sulfonyl(2-trimethylsilylethoxy)methyl]carbamic acid?
The InChIKey is VMJBSIUPKGLMAF-UMSFTDKQSA-N. The full InChI is InChI=1S/C40H55IN2O10SSi/c1-39(2,3)35-29(24-31(41)25-32(35)43(36(44)45)38(54(47)48)50-21-22-55(6,7)8)15-11-14-20-49-19-13-10-9-12-18-42-26-34(52-37(42)46)28-16-17-33-30(23-28)27-51-40(4,5)53-33/h16-17,23-25,34H,9-10,12-14,18-22,26-27H2,1-8H3,(H,44,45)/t34-/m0/s1.
What are the key properties of [2-tert-butyl-3-[4-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]but-1-ynyl]-5-iodophenyl]-[sulfonyl(2-trimethylsilylethoxy)methyl]carbamic acid?
[2-tert-butyl-3-[4-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]but-1-ynyl]-5-iodophenyl]-[sulfonyl(2-trimethylsilylethoxy)methyl]carbamic acid has a molecular weight of 910.94 g/mol, XLogP of 8.55, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-3-[4-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]but-1-ynyl]-5-iodophenyl]-[sulfonyl(2-trimethylsilylethoxy)methyl]carbamic acid is sourced from PubChem (CID 87917765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).