methyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[[(1R,2R)-2-[(2S)-4-(oxan-2-yloxy)butan-2-yl]cyclopropyl]methyl]octadecyl]tetracosanoate

C62H122O5Si — CID 153420967

IUPACmethyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[[(1R,2R)-2-[(2S)-4-(oxan-2-yloxy)butan-2-yl]cyclopropyl]methyl]octadecyl]tetracosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)OC)[C@H](O[Si](C)(C)C(C)(C)C)C(CCCCCCCCCCCCCCCC)C[C@H]1C[C@@H]1[C@@H](C)CCOC1CCCCO1
InChIInChI=1S/C62H122O5Si/c1-10-12-14-16-18-20-22-24-26-27-28-29-30-31-33-35-37-39-41-43-47-57(61(63)64-7)60(67-68(8,9)62(4,5)6)55(46-42-40-38-36-34-32-25-23-21-19-17-15-13-11-2)52-56-53-58(56)54(3)49-51-66-59-48-44-45-50-65-59/h54-60H,10-53H2,1-9H3/t54-,55?,56-,57+,58+,59?,60+/m0/s1
InChIKeyIFJAVSICIWSQCP-NPFPWILWSA-N
MW975.74 g/mol
LogP20.46
Rot. Bonds48

About methyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[[(1R,2R)-2-[(2S)-4-(oxan-2-yloxy)butan-2-yl]cyclopropyl]methyl]octadecyl]tetracosanoate

methyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[[(1R,2R)-2-[(2S)-4-(oxan-2-yloxy)butan-2-yl]cyclopropyl]methyl]octadecyl]tetracosanoate (PubChem CID 153420967) has the molecular formula C62H122O5Si and a molecular weight of 975.74 g/mol. Its IUPAC name is methyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[[(1R,2R)-2-[(2S)-4-(oxan-2-yloxy)butan-2-yl]cyclopropyl]methyl]octadecyl]tetracosanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[[(1R,2R)-2-[(2S)-4-(oxan-2-yloxy)butan-2-yl]cyclopropyl]methyl]octadecyl]tetracosanoate
PubChem CID153420967
Molecular FormulaC62H122O5Si
Molecular Weight975.74 g/mol
Exact Mass974.91
IUPAC Namemethyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[[(1R,2R)-2-[(2S)-4-(oxan-2-yloxy)butan-2-yl]cyclopropyl]methyl]octadecyl]tetracosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)OC)[C@H](O[Si](C)(C)C(C)(C)C)C(CCCCCCCCCCCCCCCC)C[C@H]1C[C@@H]1[C@@H](C)CCOC1CCCCO1
InChIInChI=1S/C62H122O5Si/c1-10-12-14-16-18-20-22-24-26-27-28-29-30-31-33-35-37-39-41-43-47-57(61(63)64-7)60(67-68(8,9)62(4,5)6)55(46-42-40-38-36-34-32-25-23-21-19-17-15-13-11-2)52-56-53-58(56)54(3)49-51-66-59-48-44-45-50-65-59/h54-60H,10-53H2,1-9H3/t54-,55?,56-,57+,58+,59?,60+/m0/s1
InChIKeyIFJAVSICIWSQCP-NPFPWILWSA-N
XLogP20.46
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds48
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500975.74
LogP ≤ 520.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[[(1R,2R)-2-[(2S)-4-(oxan-2-yloxy)butan-2-yl]cyclopropyl]methyl]octadecyl]tetracosanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[[(1R,2R)-2-[(2S)-4-(oxan-2-yloxy)butan-2-yl]cyclopropyl]methyl]octadecyl]tetracosanoate?
The IUPAC name of methyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[[(1R,2R)-2-[(2S)-4-(oxan-2-yloxy)butan-2-yl]cyclopropyl]methyl]octadecyl]tetracosanoate (CID 153420967) is methyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[[(1R,2R)-2-[(2S)-4-(oxan-2-yloxy)butan-2-yl]cyclopropyl]methyl]octadecyl]tetracosanoate.
What is the SMILES notation for methyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[[(1R,2R)-2-[(2S)-4-(oxan-2-yloxy)butan-2-yl]cyclopropyl]methyl]octadecyl]tetracosanoate?
The canonical SMILES for methyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[[(1R,2R)-2-[(2S)-4-(oxan-2-yloxy)butan-2-yl]cyclopropyl]methyl]octadecyl]tetracosanoate is CCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)OC)[C@H](O[Si](C)(C)C(C)(C)C)C(CCCCCCCCCCCCCCCC)C[C@H]1C[C@@H]1[C@@H](C)CCOC1CCCCO1.
What is the InChIKey of methyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[[(1R,2R)-2-[(2S)-4-(oxan-2-yloxy)butan-2-yl]cyclopropyl]methyl]octadecyl]tetracosanoate?
The InChIKey is IFJAVSICIWSQCP-NPFPWILWSA-N. The full InChI is InChI=1S/C62H122O5Si/c1-10-12-14-16-18-20-22-24-26-27-28-29-30-31-33-35-37-39-41-43-47-57(61(63)64-7)60(67-68(8,9)62(4,5)6)55(46-42-40-38-36-34-32-25-23-21-19-17-15-13-11-2)52-56-53-58(56)54(3)49-51-66-59-48-44-45-50-65-59/h54-60H,10-53H2,1-9H3/t54-,55?,56-,57+,58+,59?,60+/m0/s1.
What are the key properties of methyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[[(1R,2R)-2-[(2S)-4-(oxan-2-yloxy)butan-2-yl]cyclopropyl]methyl]octadecyl]tetracosanoate?
methyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[[(1R,2R)-2-[(2S)-4-(oxan-2-yloxy)butan-2-yl]cyclopropyl]methyl]octadecyl]tetracosanoate has a molecular weight of 975.74 g/mol, XLogP of 20.46, 48 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[[(1R,2R)-2-[(2S)-4-(oxan-2-yloxy)butan-2-yl]cyclopropyl]methyl]octadecyl]tetracosanoate is sourced from PubChem (CID 153420967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).