methyl (Z,14R)-14-[tert-butyl(dimethyl)silyl]oxy-2-[(Z,10R)-10-[tert-butyl(dimethyl)silyl]oxyhexadec-7-enyl]-3-oxoicos-11-enoate

C49H96O5Si2 — CID 166138294

IUPACmethyl (Z,14R)-14-[tert-butyl(dimethyl)silyl]oxy-2-[(Z,10R)-10-[tert-butyl(dimethyl)silyl]oxyhexadec-7-enyl]-3-oxoicos-11-enoate
SMILESCCCCCC[C@H](C/C=C\CCCCCCCC(=O)C(CCCCCC/C=C\C[C@@H](CCCCCC)O[Si](C)(C)C(C)(C)C)C(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C49H96O5Si2/c1-14-16-18-31-37-43(53-55(10,11)48(3,4)5)39-33-27-23-20-21-26-30-36-42-46(50)45(47(51)52-9)41-35-29-25-22-24-28-34-40-44(38-32-19-17-15-2)54-56(12,13)49(6,7)8/h27-28,33-34,43-45H,14-26,29-32,35-42H2,1-13H3/b33-27-,34-28-/t43-,44-,45?/m1/s1
InChIKeyIAQKEPRBRAYWNR-QHXFEBMWSA-N
MW821.47 g/mol
LogP16.03
Rot. Bonds35

About methyl (Z,14R)-14-[tert-butyl(dimethyl)silyl]oxy-2-[(Z,10R)-10-[tert-butyl(dimethyl)silyl]oxyhexadec-7-enyl]-3-oxoicos-11-enoate

methyl (Z,14R)-14-[tert-butyl(dimethyl)silyl]oxy-2-[(Z,10R)-10-[tert-butyl(dimethyl)silyl]oxyhexadec-7-enyl]-3-oxoicos-11-enoate (PubChem CID 166138294) has the molecular formula C49H96O5Si2 and a molecular weight of 821.47 g/mol. Its IUPAC name is methyl (Z,14R)-14-[tert-butyl(dimethyl)silyl]oxy-2-[(Z,10R)-10-[tert-butyl(dimethyl)silyl]oxyhexadec-7-enyl]-3-oxoicos-11-enoate.

Molecular Properties

Compound Namemethyl (Z,14R)-14-[tert-butyl(dimethyl)silyl]oxy-2-[(Z,10R)-10-[tert-butyl(dimethyl)silyl]oxyhexadec-7-enyl]-3-oxoicos-11-enoate
PubChem CID166138294
Molecular FormulaC49H96O5Si2
Molecular Weight821.47 g/mol
Exact Mass820.68
IUPAC Namemethyl (Z,14R)-14-[tert-butyl(dimethyl)silyl]oxy-2-[(Z,10R)-10-[tert-butyl(dimethyl)silyl]oxyhexadec-7-enyl]-3-oxoicos-11-enoate
SMILESCCCCCC[C@H](C/C=C\CCCCCCCC(=O)C(CCCCCC/C=C\C[C@@H](CCCCCC)O[Si](C)(C)C(C)(C)C)C(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C49H96O5Si2/c1-14-16-18-31-37-43(53-55(10,11)48(3,4)5)39-33-27-23-20-21-26-30-36-42-46(50)45(47(51)52-9)41-35-29-25-22-24-28-34-40-44(38-32-19-17-15-2)54-56(12,13)49(6,7)8/h27-28,33-34,43-45H,14-26,29-32,35-42H2,1-13H3/b33-27-,34-28-/t43-,44-,45?/m1/s1
InChIKeyIAQKEPRBRAYWNR-QHXFEBMWSA-N
XLogP16.03
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds35
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.47
LogP ≤ 516.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (Z,14R)-14-[tert-butyl(dimethyl)silyl]oxy-2-[(Z,10R)-10-[tert-butyl(dimethyl)silyl]oxyhexadec-7-enyl]-3-oxoicos-11-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (Z,14R)-14-[tert-butyl(dimethyl)silyl]oxy-2-[(Z,10R)-10-[tert-butyl(dimethyl)silyl]oxyhexadec-7-enyl]-3-oxoicos-11-enoate?
The IUPAC name of methyl (Z,14R)-14-[tert-butyl(dimethyl)silyl]oxy-2-[(Z,10R)-10-[tert-butyl(dimethyl)silyl]oxyhexadec-7-enyl]-3-oxoicos-11-enoate (CID 166138294) is methyl (Z,14R)-14-[tert-butyl(dimethyl)silyl]oxy-2-[(Z,10R)-10-[tert-butyl(dimethyl)silyl]oxyhexadec-7-enyl]-3-oxoicos-11-enoate.
What is the SMILES notation for methyl (Z,14R)-14-[tert-butyl(dimethyl)silyl]oxy-2-[(Z,10R)-10-[tert-butyl(dimethyl)silyl]oxyhexadec-7-enyl]-3-oxoicos-11-enoate?
The canonical SMILES for methyl (Z,14R)-14-[tert-butyl(dimethyl)silyl]oxy-2-[(Z,10R)-10-[tert-butyl(dimethyl)silyl]oxyhexadec-7-enyl]-3-oxoicos-11-enoate is CCCCCC[C@H](C/C=C\CCCCCCCC(=O)C(CCCCCC/C=C\C[C@@H](CCCCCC)O[Si](C)(C)C(C)(C)C)C(=O)OC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (Z,14R)-14-[tert-butyl(dimethyl)silyl]oxy-2-[(Z,10R)-10-[tert-butyl(dimethyl)silyl]oxyhexadec-7-enyl]-3-oxoicos-11-enoate?
The InChIKey is IAQKEPRBRAYWNR-QHXFEBMWSA-N. The full InChI is InChI=1S/C49H96O5Si2/c1-14-16-18-31-37-43(53-55(10,11)48(3,4)5)39-33-27-23-20-21-26-30-36-42-46(50)45(47(51)52-9)41-35-29-25-22-24-28-34-40-44(38-32-19-17-15-2)54-56(12,13)49(6,7)8/h27-28,33-34,43-45H,14-26,29-32,35-42H2,1-13H3/b33-27-,34-28-/t43-,44-,45?/m1/s1.
What are the key properties of methyl (Z,14R)-14-[tert-butyl(dimethyl)silyl]oxy-2-[(Z,10R)-10-[tert-butyl(dimethyl)silyl]oxyhexadec-7-enyl]-3-oxoicos-11-enoate?
methyl (Z,14R)-14-[tert-butyl(dimethyl)silyl]oxy-2-[(Z,10R)-10-[tert-butyl(dimethyl)silyl]oxyhexadec-7-enyl]-3-oxoicos-11-enoate has a molecular weight of 821.47 g/mol, XLogP of 16.03, 35 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z,14R)-14-[tert-butyl(dimethyl)silyl]oxy-2-[(Z,10R)-10-[tert-butyl(dimethyl)silyl]oxyhexadec-7-enyl]-3-oxoicos-11-enoate is sourced from PubChem (CID 166138294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).