[(1R)-4-[3-[(2S,3R,5S,6R)-4-dodecoxy-2,3,5,6-tetrakis[(4-propan-2-ylphenyl)methoxy]cyclohexyl]oxyprop-1-ynyl]-1-(hydroxymethyl)-3-oxo-2-benzofuran-1-yl]methyl 2-tert-butyl-3,3-dimethylbutanoate

C81H112O11 — CID 53358652

IUPAC[(1R)-4-[3-[(2S,3R,5S,6R)-4-dodecoxy-2,3,5,6-tetrakis[(4-propan-2-ylphenyl)methoxy]cyclohexyl]oxyprop-1-ynyl]-1-(hydroxymethyl)-3-oxo-2-benzofuran-1-yl]methyl 2-tert-butyl-3,3-dimethylbutanoate
SMILESCCCCCCCCCCCCOC1[C@@H](OCc2ccc(C(C)C)cc2)[C@H](OCc2ccc(C(C)C)cc2)C(OCC#Cc2cccc3c2C(=O)O[C@]3(CO)COC(=O)C(C(C)(C)C)C(C)(C)C)[C@H](OCc2ccc(C(C)C)cc2)[C@H]1OCc1ccc(C(C)C)cc1
InChIInChI=1S/C81H112O11/c1-16-17-18-19-20-21-22-23-24-25-47-85-70-72(87-49-59-31-39-63(40-32-59)55(2)3)74(89-51-61-35-43-65(44-36-61)57(6)7)71(75(90-52-62-37-45-66(46-38-62)58(8)9)73(70)88-50-60-33-41-64(42-34-60)56(4)5)86-48-27-29-67-28-26-30-68-69(67)77(83)92-81(68,53-82)54-91-78(84)76(79(10,11)12)80(13,14)15/h26,28,30-46,55-58,70-76,82H,16-25,47-54H2,1-15H3/t70?,71?,72-,73+,74-,75+,81-/m1/s1
InChIKeySNJPDTAJXOWZJF-WDIXGMMNSA-N
MW1261.78 g/mol
LogP18.19
Rot. Bonds34

About [(1R)-4-[3-[(2S,3R,5S,6R)-4-dodecoxy-2,3,5,6-tetrakis[(4-propan-2-ylphenyl)methoxy]cyclohexyl]oxyprop-1-ynyl]-1-(hydroxymethyl)-3-oxo-2-benzofuran-1-yl]methyl 2-tert-butyl-3,3-dimethylbutanoate

[(1R)-4-[3-[(2S,3R,5S,6R)-4-dodecoxy-2,3,5,6-tetrakis[(4-propan-2-ylphenyl)methoxy]cyclohexyl]oxyprop-1-ynyl]-1-(hydroxymethyl)-3-oxo-2-benzofuran-1-yl]methyl 2-tert-butyl-3,3-dimethylbutanoate (PubChem CID 53358652) has the molecular formula C81H112O11 and a molecular weight of 1261.78 g/mol. Its IUPAC name is [(1R)-4-[3-[(2S,3R,5S,6R)-4-dodecoxy-2,3,5,6-tetrakis[(4-propan-2-ylphenyl)methoxy]cyclohexyl]oxyprop-1-ynyl]-1-(hydroxymethyl)-3-oxo-2-benzofuran-1-yl]methyl 2-tert-butyl-3,3-dimethylbutanoate.

Molecular Properties

Compound Name[(1R)-4-[3-[(2S,3R,5S,6R)-4-dodecoxy-2,3,5,6-tetrakis[(4-propan-2-ylphenyl)methoxy]cyclohexyl]oxyprop-1-ynyl]-1-(hydroxymethyl)-3-oxo-2-benzofuran-1-yl]methyl 2-tert-butyl-3,3-dimethylbutanoate
PubChem CID53358652
Molecular FormulaC81H112O11
Molecular Weight1261.78 g/mol
Exact Mass1260.82
IUPAC Name[(1R)-4-[3-[(2S,3R,5S,6R)-4-dodecoxy-2,3,5,6-tetrakis[(4-propan-2-ylphenyl)methoxy]cyclohexyl]oxyprop-1-ynyl]-1-(hydroxymethyl)-3-oxo-2-benzofuran-1-yl]methyl 2-tert-butyl-3,3-dimethylbutanoate
SMILESCCCCCCCCCCCCOC1[C@@H](OCc2ccc(C(C)C)cc2)[C@H](OCc2ccc(C(C)C)cc2)C(OCC#Cc2cccc3c2C(=O)O[C@]3(CO)COC(=O)C(C(C)(C)C)C(C)(C)C)[C@H](OCc2ccc(C(C)C)cc2)[C@H]1OCc1ccc(C(C)C)cc1
InChIInChI=1S/C81H112O11/c1-16-17-18-19-20-21-22-23-24-25-47-85-70-72(87-49-59-31-39-63(40-32-59)55(2)3)74(89-51-61-35-43-65(44-36-61)57(6)7)71(75(90-52-62-37-45-66(46-38-62)58(8)9)73(70)88-50-60-33-41-64(42-34-60)56(4)5)86-48-27-29-67-28-26-30-68-69(67)77(83)92-81(68,53-82)54-91-78(84)76(79(10,11)12)80(13,14)15/h26,28,30-46,55-58,70-76,82H,16-25,47-54H2,1-15H3/t70?,71?,72-,73+,74-,75+,81-/m1/s1
InChIKeySNJPDTAJXOWZJF-WDIXGMMNSA-N
XLogP18.19
TPSA128.21 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds34
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001261.78
LogP ≤ 518.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(1R)-4-[3-[(2S,3R,5S,6R)-4-dodecoxy-2,3,5,6-tetrakis[(4-propan-2-ylphenyl)methoxy]cyclohexyl]oxyprop-1-ynyl]-1-(hydroxymethyl)-3-oxo-2-benzofuran-1-yl]methyl 2-tert-butyl-3,3-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R)-4-[3-[(2S,3R,5S,6R)-4-dodecoxy-2,3,5,6-tetrakis[(4-propan-2-ylphenyl)methoxy]cyclohexyl]oxyprop-1-ynyl]-1-(hydroxymethyl)-3-oxo-2-benzofuran-1-yl]methyl 2-tert-butyl-3,3-dimethylbutanoate?
The IUPAC name of [(1R)-4-[3-[(2S,3R,5S,6R)-4-dodecoxy-2,3,5,6-tetrakis[(4-propan-2-ylphenyl)methoxy]cyclohexyl]oxyprop-1-ynyl]-1-(hydroxymethyl)-3-oxo-2-benzofuran-1-yl]methyl 2-tert-butyl-3,3-dimethylbutanoate (CID 53358652) is [(1R)-4-[3-[(2S,3R,5S,6R)-4-dodecoxy-2,3,5,6-tetrakis[(4-propan-2-ylphenyl)methoxy]cyclohexyl]oxyprop-1-ynyl]-1-(hydroxymethyl)-3-oxo-2-benzofuran-1-yl]methyl 2-tert-butyl-3,3-dimethylbutanoate.
What is the SMILES notation for [(1R)-4-[3-[(2S,3R,5S,6R)-4-dodecoxy-2,3,5,6-tetrakis[(4-propan-2-ylphenyl)methoxy]cyclohexyl]oxyprop-1-ynyl]-1-(hydroxymethyl)-3-oxo-2-benzofuran-1-yl]methyl 2-tert-butyl-3,3-dimethylbutanoate?
The canonical SMILES for [(1R)-4-[3-[(2S,3R,5S,6R)-4-dodecoxy-2,3,5,6-tetrakis[(4-propan-2-ylphenyl)methoxy]cyclohexyl]oxyprop-1-ynyl]-1-(hydroxymethyl)-3-oxo-2-benzofuran-1-yl]methyl 2-tert-butyl-3,3-dimethylbutanoate is CCCCCCCCCCCCOC1[C@@H](OCc2ccc(C(C)C)cc2)[C@H](OCc2ccc(C(C)C)cc2)C(OCC#Cc2cccc3c2C(=O)O[C@]3(CO)COC(=O)C(C(C)(C)C)C(C)(C)C)[C@H](OCc2ccc(C(C)C)cc2)[C@H]1OCc1ccc(C(C)C)cc1.
What is the InChIKey of [(1R)-4-[3-[(2S,3R,5S,6R)-4-dodecoxy-2,3,5,6-tetrakis[(4-propan-2-ylphenyl)methoxy]cyclohexyl]oxyprop-1-ynyl]-1-(hydroxymethyl)-3-oxo-2-benzofuran-1-yl]methyl 2-tert-butyl-3,3-dimethylbutanoate?
The InChIKey is SNJPDTAJXOWZJF-WDIXGMMNSA-N. The full InChI is InChI=1S/C81H112O11/c1-16-17-18-19-20-21-22-23-24-25-47-85-70-72(87-49-59-31-39-63(40-32-59)55(2)3)74(89-51-61-35-43-65(44-36-61)57(6)7)71(75(90-52-62-37-45-66(46-38-62)58(8)9)73(70)88-50-60-33-41-64(42-34-60)56(4)5)86-48-27-29-67-28-26-30-68-69(67)77(83)92-81(68,53-82)54-91-78(84)76(79(10,11)12)80(13,14)15/h26,28,30-46,55-58,70-76,82H,16-25,47-54H2,1-15H3/t70?,71?,72-,73+,74-,75+,81-/m1/s1.
What are the key properties of [(1R)-4-[3-[(2S,3R,5S,6R)-4-dodecoxy-2,3,5,6-tetrakis[(4-propan-2-ylphenyl)methoxy]cyclohexyl]oxyprop-1-ynyl]-1-(hydroxymethyl)-3-oxo-2-benzofuran-1-yl]methyl 2-tert-butyl-3,3-dimethylbutanoate?
[(1R)-4-[3-[(2S,3R,5S,6R)-4-dodecoxy-2,3,5,6-tetrakis[(4-propan-2-ylphenyl)methoxy]cyclohexyl]oxyprop-1-ynyl]-1-(hydroxymethyl)-3-oxo-2-benzofuran-1-yl]methyl 2-tert-butyl-3,3-dimethylbutanoate has a molecular weight of 1261.78 g/mol, XLogP of 18.19, 34 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-4-[3-[(2S,3R,5S,6R)-4-dodecoxy-2,3,5,6-tetrakis[(4-propan-2-ylphenyl)methoxy]cyclohexyl]oxyprop-1-ynyl]-1-(hydroxymethyl)-3-oxo-2-benzofuran-1-yl]methyl 2-tert-butyl-3,3-dimethylbutanoate is sourced from PubChem (CID 53358652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).