[(E,2R,3S,4R)-8-ethoxy-2,4-dimethyl-8-oxo-1-trityloxyoct-6-en-3-yl] 2-diphenylphosphanylbenzoate

C50H49O5P — CID 15856692

IUPAC[(E,2R,3S,4R)-8-ethoxy-2,4-dimethyl-8-oxo-1-trityloxyoct-6-en-3-yl] 2-diphenylphosphanylbenzoate
SMILESCCOC(=O)/C=C/C[C@@H](C)[C@H](OC(=O)c1ccccc1P(c1ccccc1)c1ccccc1)[C@H](C)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C50H49O5P/c1-4-53-47(51)36-22-23-38(2)48(55-49(52)45-34-20-21-35-46(45)56(43-30-16-8-17-31-43)44-32-18-9-19-33-44)39(3)37-54-50(40-24-10-5-11-25-40,41-26-12-6-13-27-41)42-28-14-7-15-29-42/h5-22,24-36,38-39,48H,4,23,37H2,1-3H3/b36-22+/t38-,39-,48+/m1/s1
InChIKeyBAWABNRVGQLFSP-LOERLZEUSA-N
MW760.91 g/mol
LogP9.76
Rot. Bonds17

About [(E,2R,3S,4R)-8-ethoxy-2,4-dimethyl-8-oxo-1-trityloxyoct-6-en-3-yl] 2-diphenylphosphanylbenzoate

[(E,2R,3S,4R)-8-ethoxy-2,4-dimethyl-8-oxo-1-trityloxyoct-6-en-3-yl] 2-diphenylphosphanylbenzoate (PubChem CID 15856692) has the molecular formula C50H49O5P and a molecular weight of 760.91 g/mol. Its IUPAC name is [(E,2R,3S,4R)-8-ethoxy-2,4-dimethyl-8-oxo-1-trityloxyoct-6-en-3-yl] 2-diphenylphosphanylbenzoate.

Molecular Properties

Compound Name[(E,2R,3S,4R)-8-ethoxy-2,4-dimethyl-8-oxo-1-trityloxyoct-6-en-3-yl] 2-diphenylphosphanylbenzoate
PubChem CID15856692
Molecular FormulaC50H49O5P
Molecular Weight760.91 g/mol
Exact Mass760.33
IUPAC Name[(E,2R,3S,4R)-8-ethoxy-2,4-dimethyl-8-oxo-1-trityloxyoct-6-en-3-yl] 2-diphenylphosphanylbenzoate
SMILESCCOC(=O)/C=C/C[C@@H](C)[C@H](OC(=O)c1ccccc1P(c1ccccc1)c1ccccc1)[C@H](C)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C50H49O5P/c1-4-53-47(51)36-22-23-38(2)48(55-49(52)45-34-20-21-35-46(45)56(43-30-16-8-17-31-43)44-32-18-9-19-33-44)39(3)37-54-50(40-24-10-5-11-25-40,41-26-12-6-13-27-41)42-28-14-7-15-29-42/h5-22,24-36,38-39,48H,4,23,37H2,1-3H3/b36-22+/t38-,39-,48+/m1/s1
InChIKeyBAWABNRVGQLFSP-LOERLZEUSA-N
XLogP9.76
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.91
LogP ≤ 59.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[(3R,4S)-2,4,5-trimethylhex-5-en-3-yl] 2-diphenylphosphanylbenzoate
CID 10550577
[(3R)-hex-4-en-3-yl] 2-diphenylphosphanylbenzoate
CID 173037615
[(3S)-2-methylpent-1-en-3-yl] 2-diphenylphosphanylbenzoate
CID 102426255
ethyl (Z,5R)-5-hydroxy-5-phenylhex-2-enoate
CID 11999994
[(1S,2R)-5-acetyl-2-methyl-6-oxo-1-phenylheptyl] 2-diphenylphosphanylbenzoate
CID 101112052
3-hydroxy-4-methyl-5-trityloxypentan-2-one
CID 13129941
ethyl 2-hydroxy-3-trityloxypropanoate
CID 139757366
[(E,5S,7S)-4,7-dimethyl-9-oxonon-3-en-5-yl] 2-diphenylphosphanylbenzoate
CID 10917707
butyl 2-diphenylphosphanylbenzoate
CID 87329990
ethyl (E,5S)-5-amino-5-phenylpent-2-enoate
CID 134945701
ethyl (E)-5-methyl-6-oxo-5-phenylhex-2-enoate
CID 11459248
(3,3-dimethyl-4-oxobutyl) 2-diphenylphosphanylbenzoate
CID 16680405

Frequently Asked Questions

What is the IUPAC name of [(E,2R,3S,4R)-8-ethoxy-2,4-dimethyl-8-oxo-1-trityloxyoct-6-en-3-yl] 2-diphenylphosphanylbenzoate?
The IUPAC name of [(E,2R,3S,4R)-8-ethoxy-2,4-dimethyl-8-oxo-1-trityloxyoct-6-en-3-yl] 2-diphenylphosphanylbenzoate (CID 15856692) is [(E,2R,3S,4R)-8-ethoxy-2,4-dimethyl-8-oxo-1-trityloxyoct-6-en-3-yl] 2-diphenylphosphanylbenzoate.
What is the SMILES notation for [(E,2R,3S,4R)-8-ethoxy-2,4-dimethyl-8-oxo-1-trityloxyoct-6-en-3-yl] 2-diphenylphosphanylbenzoate?
The canonical SMILES for [(E,2R,3S,4R)-8-ethoxy-2,4-dimethyl-8-oxo-1-trityloxyoct-6-en-3-yl] 2-diphenylphosphanylbenzoate is CCOC(=O)/C=C/C[C@@H](C)[C@H](OC(=O)c1ccccc1P(c1ccccc1)c1ccccc1)[C@H](C)COC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(E,2R,3S,4R)-8-ethoxy-2,4-dimethyl-8-oxo-1-trityloxyoct-6-en-3-yl] 2-diphenylphosphanylbenzoate?
The InChIKey is BAWABNRVGQLFSP-LOERLZEUSA-N. The full InChI is InChI=1S/C50H49O5P/c1-4-53-47(51)36-22-23-38(2)48(55-49(52)45-34-20-21-35-46(45)56(43-30-16-8-17-31-43)44-32-18-9-19-33-44)39(3)37-54-50(40-24-10-5-11-25-40,41-26-12-6-13-27-41)42-28-14-7-15-29-42/h5-22,24-36,38-39,48H,4,23,37H2,1-3H3/b36-22+/t38-,39-,48+/m1/s1.
What are the key properties of [(E,2R,3S,4R)-8-ethoxy-2,4-dimethyl-8-oxo-1-trityloxyoct-6-en-3-yl] 2-diphenylphosphanylbenzoate?
[(E,2R,3S,4R)-8-ethoxy-2,4-dimethyl-8-oxo-1-trityloxyoct-6-en-3-yl] 2-diphenylphosphanylbenzoate has a molecular weight of 760.91 g/mol, XLogP of 9.76, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2R,3S,4R)-8-ethoxy-2,4-dimethyl-8-oxo-1-trityloxyoct-6-en-3-yl] 2-diphenylphosphanylbenzoate is sourced from PubChem (CID 15856692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).