2-methyl-4-[(11S)-2,8,11-tris(trimethylsilyloxy)-11-[(2S,5S)-5-[(Z,1S)-1-trimethylsilyloxyheptadec-4-enyl]oxolan-2-yl]undecyl]-2H-furan-5-one

C49H98O7Si4 — CID 10395994

IUPAC2-methyl-4-[(11S)-2,8,11-tris(trimethylsilyloxy)-11-[(2S,5S)-5-[(Z,1S)-1-trimethylsilyloxyheptadec-4-enyl]oxolan-2-yl]undecyl]-2H-furan-5-one
SMILESCCCCCCCCCCCC/C=C\CC[C@H](O[Si](C)(C)C)[C@@H]1CC[C@@H]([C@H](CCC(CCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O1
InChIInChI=1S/C49H98O7Si4/c1-15-16-17-18-19-20-21-22-23-24-25-26-27-31-34-47(55-59(9,10)11)45-37-38-46(52-45)48(56-60(12,13)14)36-35-43(53-57(3,4)5)32-29-28-30-33-44(54-58(6,7)8)40-42-39-41(2)51-49(42)50/h26-27,39,41,43-48H,15-25,28-38,40H2,1-14H3/b27-26-/t41?,43?,44?,45-,46-,47-,48-/m0/s1
InChIKeyFTZLXLURDXRNPB-IEVKDMTCSA-N
MW911.66 g/mol
LogP15.05
Rot. Bonds35

About 2-methyl-4-[(11S)-2,8,11-tris(trimethylsilyloxy)-11-[(2S,5S)-5-[(Z,1S)-1-trimethylsilyloxyheptadec-4-enyl]oxolan-2-yl]undecyl]-2H-furan-5-one

2-methyl-4-[(11S)-2,8,11-tris(trimethylsilyloxy)-11-[(2S,5S)-5-[(Z,1S)-1-trimethylsilyloxyheptadec-4-enyl]oxolan-2-yl]undecyl]-2H-furan-5-one (PubChem CID 10395994) has the molecular formula C49H98O7Si4 and a molecular weight of 911.66 g/mol. Its IUPAC name is 2-methyl-4-[(11S)-2,8,11-tris(trimethylsilyloxy)-11-[(2S,5S)-5-[(Z,1S)-1-trimethylsilyloxyheptadec-4-enyl]oxolan-2-yl]undecyl]-2H-furan-5-one.

Molecular Properties

Compound Name2-methyl-4-[(11S)-2,8,11-tris(trimethylsilyloxy)-11-[(2S,5S)-5-[(Z,1S)-1-trimethylsilyloxyheptadec-4-enyl]oxolan-2-yl]undecyl]-2H-furan-5-one
PubChem CID10395994
Molecular FormulaC49H98O7Si4
Molecular Weight911.66 g/mol
Exact Mass910.64
IUPAC Name2-methyl-4-[(11S)-2,8,11-tris(trimethylsilyloxy)-11-[(2S,5S)-5-[(Z,1S)-1-trimethylsilyloxyheptadec-4-enyl]oxolan-2-yl]undecyl]-2H-furan-5-one
SMILESCCCCCCCCCCCC/C=C\CC[C@H](O[Si](C)(C)C)[C@@H]1CC[C@@H]([C@H](CCC(CCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O1
InChIInChI=1S/C49H98O7Si4/c1-15-16-17-18-19-20-21-22-23-24-25-26-27-31-34-47(55-59(9,10)11)45-37-38-46(52-45)48(56-60(12,13)14)36-35-43(53-57(3,4)5)32-29-28-30-33-44(54-58(6,7)8)40-42-39-41(2)51-49(42)50/h26-27,39,41,43-48H,15-25,28-38,40H2,1-14H3/b27-26-/t41?,43?,44?,45-,46-,47-,48-/m0/s1
InChIKeyFTZLXLURDXRNPB-IEVKDMTCSA-N
XLogP15.05
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds35
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.66
LogP ≤ 515.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(11S)-2,8,11-tris(trimethylsilyloxy)-11-[(2S,5S)-5-[(Z,1S)-1-trimethylsilyloxyheptadec-4-enyl]oxolan-2-yl]undecyl]-2H-furan-5-one?
The IUPAC name of 2-methyl-4-[(11S)-2,8,11-tris(trimethylsilyloxy)-11-[(2S,5S)-5-[(Z,1S)-1-trimethylsilyloxyheptadec-4-enyl]oxolan-2-yl]undecyl]-2H-furan-5-one (CID 10395994) is 2-methyl-4-[(11S)-2,8,11-tris(trimethylsilyloxy)-11-[(2S,5S)-5-[(Z,1S)-1-trimethylsilyloxyheptadec-4-enyl]oxolan-2-yl]undecyl]-2H-furan-5-one.
What is the SMILES notation for 2-methyl-4-[(11S)-2,8,11-tris(trimethylsilyloxy)-11-[(2S,5S)-5-[(Z,1S)-1-trimethylsilyloxyheptadec-4-enyl]oxolan-2-yl]undecyl]-2H-furan-5-one?
The canonical SMILES for 2-methyl-4-[(11S)-2,8,11-tris(trimethylsilyloxy)-11-[(2S,5S)-5-[(Z,1S)-1-trimethylsilyloxyheptadec-4-enyl]oxolan-2-yl]undecyl]-2H-furan-5-one is CCCCCCCCCCCC/C=C\CC[C@H](O[Si](C)(C)C)[C@@H]1CC[C@@H]([C@H](CCC(CCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O1.
What is the InChIKey of 2-methyl-4-[(11S)-2,8,11-tris(trimethylsilyloxy)-11-[(2S,5S)-5-[(Z,1S)-1-trimethylsilyloxyheptadec-4-enyl]oxolan-2-yl]undecyl]-2H-furan-5-one?
The InChIKey is FTZLXLURDXRNPB-IEVKDMTCSA-N. The full InChI is InChI=1S/C49H98O7Si4/c1-15-16-17-18-19-20-21-22-23-24-25-26-27-31-34-47(55-59(9,10)11)45-37-38-46(52-45)48(56-60(12,13)14)36-35-43(53-57(3,4)5)32-29-28-30-33-44(54-58(6,7)8)40-42-39-41(2)51-49(42)50/h26-27,39,41,43-48H,15-25,28-38,40H2,1-14H3/b27-26-/t41?,43?,44?,45-,46-,47-,48-/m0/s1.
What are the key properties of 2-methyl-4-[(11S)-2,8,11-tris(trimethylsilyloxy)-11-[(2S,5S)-5-[(Z,1S)-1-trimethylsilyloxyheptadec-4-enyl]oxolan-2-yl]undecyl]-2H-furan-5-one?
2-methyl-4-[(11S)-2,8,11-tris(trimethylsilyloxy)-11-[(2S,5S)-5-[(Z,1S)-1-trimethylsilyloxyheptadec-4-enyl]oxolan-2-yl]undecyl]-2H-furan-5-one has a molecular weight of 911.66 g/mol, XLogP of 15.05, 35 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(11S)-2,8,11-tris(trimethylsilyloxy)-11-[(2S,5S)-5-[(Z,1S)-1-trimethylsilyloxyheptadec-4-enyl]oxolan-2-yl]undecyl]-2H-furan-5-one is sourced from PubChem (CID 10395994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).