ethyl (E,2R,3S)-2-diethoxyphosphoryl-3-methyl-5-phenylpent-4-enoate

C18H27O5P — CID 101469617

IUPACethyl (E,2R,3S)-2-diethoxyphosphoryl-3-methyl-5-phenylpent-4-enoate
SMILESCCOC(=O)[C@@H]([C@@H](C)/C=C/c1ccccc1)P(=O)(OCC)OCC
InChIInChI=1S/C18H27O5P/c1-5-21-18(19)17(24(20,22-6-2)23-7-3)15(4)13-14-16-11-9-8-10-12-16/h8-15,17H,5-7H2,1-4H3/b14-13+/t15-,17+/m0/s1
InChIKeyAQKDQJCLVUKATK-DKBMBFQUSA-N
MW354.38 g/mol
LogP4.53
Rot. Bonds10

About ethyl (E,2R,3S)-2-diethoxyphosphoryl-3-methyl-5-phenylpent-4-enoate

ethyl (E,2R,3S)-2-diethoxyphosphoryl-3-methyl-5-phenylpent-4-enoate (PubChem CID 101469617) has the molecular formula C18H27O5P and a molecular weight of 354.38 g/mol. Its IUPAC name is ethyl (E,2R,3S)-2-diethoxyphosphoryl-3-methyl-5-phenylpent-4-enoate.

Molecular Properties

Compound Nameethyl (E,2R,3S)-2-diethoxyphosphoryl-3-methyl-5-phenylpent-4-enoate
PubChem CID101469617
Molecular FormulaC18H27O5P
Molecular Weight354.38 g/mol
Exact Mass354.16
IUPAC Nameethyl (E,2R,3S)-2-diethoxyphosphoryl-3-methyl-5-phenylpent-4-enoate
SMILESCCOC(=O)[C@@H]([C@@H](C)/C=C/c1ccccc1)P(=O)(OCC)OCC
InChIInChI=1S/C18H27O5P/c1-5-21-18(19)17(24(20,22-6-2)23-7-3)15(4)13-14-16-11-9-8-10-12-16/h8-15,17H,5-7H2,1-4H3/b14-13+/t15-,17+/m0/s1
InChIKeyAQKDQJCLVUKATK-DKBMBFQUSA-N
XLogP4.53
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-2-diethoxyphosphoryl-3-oxo-5-phenylpent-4-enoate
CID 10713093
1-diethoxyphosphoryl-3-phenylprop-2-en-1-ol
CID 71366492
(E,1S)-1-diethoxyphosphoryl-3-phenylprop-2-en-1-ol
CID 12543687
ethyl (E,2S)-2-diethoxyphosphoryl-5-phenylpent-4-enoate
CID 129408619
ethyl (Z)-2-hydroxy-4-phenylbut-3-enoate
CID 102348217
ethyl (E,2R,3S)-2-benzyl-3-methyl-5-phenylpent-4-enoate
CID 134973992
ethyl 2-diethoxyphosphoryl-3-(4-phenylphenyl)butanoate
CID 11732201
[(E)-1-diethoxyphosphoryl-3-phenylprop-2-enyl]-trimethylsilane
CID 10568157
ethyl (E)-2-[dimethyl(propan-2-yloxy)silyl]-4-phenylbut-3-enoate
CID 10494896
methyl (E)-2-diethoxyphosphoryloxy-4-phenylbut-3-enoate
CID 177460867
diethyl 2-[(E,1R)-1,3-diphenylprop-2-enyl]propanedioate
CID 11002654
ethyl (E,3S,4R)-3-acetyloxy-4-methyl-6-phenylhex-5-enoate
CID 11392142

Frequently Asked Questions

What is the IUPAC name of ethyl (E,2R,3S)-2-diethoxyphosphoryl-3-methyl-5-phenylpent-4-enoate?
The IUPAC name of ethyl (E,2R,3S)-2-diethoxyphosphoryl-3-methyl-5-phenylpent-4-enoate (CID 101469617) is ethyl (E,2R,3S)-2-diethoxyphosphoryl-3-methyl-5-phenylpent-4-enoate.
What is the SMILES notation for ethyl (E,2R,3S)-2-diethoxyphosphoryl-3-methyl-5-phenylpent-4-enoate?
The canonical SMILES for ethyl (E,2R,3S)-2-diethoxyphosphoryl-3-methyl-5-phenylpent-4-enoate is CCOC(=O)[C@@H]([C@@H](C)/C=C/c1ccccc1)P(=O)(OCC)OCC.
What is the InChIKey of ethyl (E,2R,3S)-2-diethoxyphosphoryl-3-methyl-5-phenylpent-4-enoate?
The InChIKey is AQKDQJCLVUKATK-DKBMBFQUSA-N. The full InChI is InChI=1S/C18H27O5P/c1-5-21-18(19)17(24(20,22-6-2)23-7-3)15(4)13-14-16-11-9-8-10-12-16/h8-15,17H,5-7H2,1-4H3/b14-13+/t15-,17+/m0/s1.
What are the key properties of ethyl (E,2R,3S)-2-diethoxyphosphoryl-3-methyl-5-phenylpent-4-enoate?
ethyl (E,2R,3S)-2-diethoxyphosphoryl-3-methyl-5-phenylpent-4-enoate has a molecular weight of 354.38 g/mol, XLogP of 4.53, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,2R,3S)-2-diethoxyphosphoryl-3-methyl-5-phenylpent-4-enoate is sourced from PubChem (CID 101469617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).