methyl 4-[bis(phenylmethoxy)phosphorylmethyl]-5-oxooxolane-2-carboxylate

C21H23O7P — CID 123529663

IUPACmethyl 4-[bis(phenylmethoxy)phosphorylmethyl]-5-oxooxolane-2-carboxylate
SMILESCOC(=O)C1CC(CP(=O)(OCc2ccccc2)OCc2ccccc2)C(=O)O1
InChIInChI=1S/C21H23O7P/c1-25-21(23)19-12-18(20(22)28-19)15-29(24,26-13-16-8-4-2-5-9-16)27-14-17-10-6-3-7-11-17/h2-11,18-19H,12-15H2,1H3
InChIKeyNPIXOTFSCYEZOT-UHFFFAOYSA-N
MW418.38 g/mol
LogP3.72
Rot. Bonds9

About methyl 4-[bis(phenylmethoxy)phosphorylmethyl]-5-oxooxolane-2-carboxylate

methyl 4-[bis(phenylmethoxy)phosphorylmethyl]-5-oxooxolane-2-carboxylate (PubChem CID 123529663) has the molecular formula C21H23O7P and a molecular weight of 418.38 g/mol. Its IUPAC name is methyl 4-[bis(phenylmethoxy)phosphorylmethyl]-5-oxooxolane-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[bis(phenylmethoxy)phosphorylmethyl]-5-oxooxolane-2-carboxylate
PubChem CID123529663
Molecular FormulaC21H23O7P
Molecular Weight418.38 g/mol
Exact Mass418.12
IUPAC Namemethyl 4-[bis(phenylmethoxy)phosphorylmethyl]-5-oxooxolane-2-carboxylate
SMILESCOC(=O)C1CC(CP(=O)(OCc2ccccc2)OCc2ccccc2)C(=O)O1
InChIInChI=1S/C21H23O7P/c1-25-21(23)19-12-18(20(22)28-19)15-29(24,26-13-16-8-4-2-5-9-16)27-14-17-10-6-3-7-11-17/h2-11,18-19H,12-15H2,1H3
InChIKeyNPIXOTFSCYEZOT-UHFFFAOYSA-N
XLogP3.72
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[bis(phenylmethoxy)phosphorylmethyl]-5-oxooxolane-2-carboxylate 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

1-bis(phenylmethoxy)phosphorylpropan-2-one
CID 176899401
methyl (2R,4R)-6-oxo-4-phenylmethoxyoxane-2-carboxylate
CID 23255946
methyl (2R,4S)-4-amino-5-oxooxolane-2-carboxylate
CID 45082294
benzyl 2-bis(phenylmethoxy)phosphorylacetate
CID 87986424
trans-dimethyl (4S,5S)-4,5-bis(phenylmethoxy)cyclohexane-1,2-dicarboxylate
CID 11004179
methyl (2S,4R,5R)-3,4,5-triacetyloxy-6-[bis(phenylmethoxy)phosphoryloxymethyl]oxane-2-carboxylate
CID 71013931
3-bis(phenylmethoxy)phosphorylpropanoic acid
CID 46223844
1-bis(phenylmethoxy)phosphorylethanone
CID 12524609
methyl (2R,3aR,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate
CID 101233499
methyl (2R,3aS,4S,5S,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate
CID 135018494
methyl 4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate
CID 135018378
ethyl (2S,5S)-6-oxo-5-(2-phenylethyl)oxane-2-carboxylate
CID 134831337

Frequently Asked Questions

What is the IUPAC name of methyl 4-[bis(phenylmethoxy)phosphorylmethyl]-5-oxooxolane-2-carboxylate?
The IUPAC name of methyl 4-[bis(phenylmethoxy)phosphorylmethyl]-5-oxooxolane-2-carboxylate (CID 123529663) is methyl 4-[bis(phenylmethoxy)phosphorylmethyl]-5-oxooxolane-2-carboxylate.
What is the SMILES notation for methyl 4-[bis(phenylmethoxy)phosphorylmethyl]-5-oxooxolane-2-carboxylate?
The canonical SMILES for methyl 4-[bis(phenylmethoxy)phosphorylmethyl]-5-oxooxolane-2-carboxylate is COC(=O)C1CC(CP(=O)(OCc2ccccc2)OCc2ccccc2)C(=O)O1.
What is the InChIKey of methyl 4-[bis(phenylmethoxy)phosphorylmethyl]-5-oxooxolane-2-carboxylate?
The InChIKey is NPIXOTFSCYEZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23O7P/c1-25-21(23)19-12-18(20(22)28-19)15-29(24,26-13-16-8-4-2-5-9-16)27-14-17-10-6-3-7-11-17/h2-11,18-19H,12-15H2,1H3.
What are the key properties of methyl 4-[bis(phenylmethoxy)phosphorylmethyl]-5-oxooxolane-2-carboxylate?
methyl 4-[bis(phenylmethoxy)phosphorylmethyl]-5-oxooxolane-2-carboxylate has a molecular weight of 418.38 g/mol, XLogP of 3.72, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[bis(phenylmethoxy)phosphorylmethyl]-5-oxooxolane-2-carboxylate is sourced from PubChem (CID 123529663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).