ethyl (2S)-2-diethoxyphosphoryl-2-(3-phenylpropoxy)acetate

C17H27O6P — CID 91246186

IUPACethyl (2S)-2-diethoxyphosphoryl-2-(3-phenylpropoxy)acetate
SMILESCCOC(=O)[C@@H](OCCCc1ccccc1)P(=O)(OCC)OCC
InChIInChI=1S/C17H27O6P/c1-4-20-16(18)17(24(19,22-5-2)23-6-3)21-14-10-13-15-11-8-7-9-12-15/h7-9,11-12,17H,4-6,10,13-14H2,1-3H3/t17-/m0/s1
InChIKeyKWKCQMGVDKNKFS-KRWDZBQOSA-N
MW358.37 g/mol
LogP3.79
Rot. Bonds12

About ethyl (2S)-2-diethoxyphosphoryl-2-(3-phenylpropoxy)acetate

ethyl (2S)-2-diethoxyphosphoryl-2-(3-phenylpropoxy)acetate (PubChem CID 91246186) has the molecular formula C17H27O6P and a molecular weight of 358.37 g/mol. Its IUPAC name is ethyl (2S)-2-diethoxyphosphoryl-2-(3-phenylpropoxy)acetate.

Molecular Properties

Compound Nameethyl (2S)-2-diethoxyphosphoryl-2-(3-phenylpropoxy)acetate
PubChem CID91246186
Molecular FormulaC17H27O6P
Molecular Weight358.37 g/mol
Exact Mass358.15
IUPAC Nameethyl (2S)-2-diethoxyphosphoryl-2-(3-phenylpropoxy)acetate
SMILESCCOC(=O)[C@@H](OCCCc1ccccc1)P(=O)(OCC)OCC
InChIInChI=1S/C17H27O6P/c1-4-20-16(18)17(24(19,22-5-2)23-6-3)21-14-10-13-15-11-8-7-9-12-15/h7-9,11-12,17H,4-6,10,13-14H2,1-3H3/t17-/m0/s1
InChIKeyKWKCQMGVDKNKFS-KRWDZBQOSA-N
XLogP3.79
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-diethoxyphosphoryl-2-(3-phenylpropoxy)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butyl (2S)-2-butoxy-2-diethoxyphosphorylacetate
CID 90756481
4,4-bis(diethoxyphosphoryl)butylbenzene
CID 10150860
ethyl (2R)-3-(4-hydroxyphenyl)-2-(4-phenylbutoxy)propanoate
CID 86587076
diethyl 2-(4-phenylbutyl)propanedioate
CID 10661321
1-diethoxyphosphoryl-3-phenylpropan-1-ol
CID 12930490
ethyl (2R)-2-hydroxy-4-phenylbutanoate
CID 2733848
butylbenzene;ethyl carbamate
CID 175305774
methyl (2S)-2-(3-phenylpropoxy)propanoate
CID 103337960
methyl (2R)-2-(3-phenylpropoxy)propanoate
CID 103337959
ethyl 2-benzoyl-5-phenylpentanoate
CID 57081921
triethyl 1-hydroxy-2-(9-phenylnonoxy)ethane-1,1,2-tricarboxylate
CID 139655831
1-O-ethyl 3-O-(3-phenylpropyl) 2,2-dimethylpropanedioate
CID 91710074

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-diethoxyphosphoryl-2-(3-phenylpropoxy)acetate?
The IUPAC name of ethyl (2S)-2-diethoxyphosphoryl-2-(3-phenylpropoxy)acetate (CID 91246186) is ethyl (2S)-2-diethoxyphosphoryl-2-(3-phenylpropoxy)acetate.
What is the SMILES notation for ethyl (2S)-2-diethoxyphosphoryl-2-(3-phenylpropoxy)acetate?
The canonical SMILES for ethyl (2S)-2-diethoxyphosphoryl-2-(3-phenylpropoxy)acetate is CCOC(=O)[C@@H](OCCCc1ccccc1)P(=O)(OCC)OCC.
What is the InChIKey of ethyl (2S)-2-diethoxyphosphoryl-2-(3-phenylpropoxy)acetate?
The InChIKey is KWKCQMGVDKNKFS-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H27O6P/c1-4-20-16(18)17(24(19,22-5-2)23-6-3)21-14-10-13-15-11-8-7-9-12-15/h7-9,11-12,17H,4-6,10,13-14H2,1-3H3/t17-/m0/s1.
What are the key properties of ethyl (2S)-2-diethoxyphosphoryl-2-(3-phenylpropoxy)acetate?
ethyl (2S)-2-diethoxyphosphoryl-2-(3-phenylpropoxy)acetate has a molecular weight of 358.37 g/mol, XLogP of 3.79, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-diethoxyphosphoryl-2-(3-phenylpropoxy)acetate is sourced from PubChem (CID 91246186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).