diethyl 2-benzyl-2-[(2S)-3-hydroxy-2-methoxypropoxy]propanedioate

C18H26O7 — CID 135197248

IUPACdiethyl 2-benzyl-2-[(2S)-3-hydroxy-2-methoxypropoxy]propanedioate
SMILESCCOC(=O)C(Cc1ccccc1)(OC[C@H](CO)OC)C(=O)OCC
InChIInChI=1S/C18H26O7/c1-4-23-16(20)18(17(21)24-5-2,25-13-15(12-19)22-3)11-14-9-7-6-8-10-14/h6-10,15,19H,4-5,11-13H2,1-3H3/t15-/m0/s1
InChIKeyJWYQGLDXOBMLGV-HNNXBMFYSA-N
MW354.40 g/mol
LogP1.12
Rot. Bonds11

About diethyl 2-benzyl-2-[(2S)-3-hydroxy-2-methoxypropoxy]propanedioate

diethyl 2-benzyl-2-[(2S)-3-hydroxy-2-methoxypropoxy]propanedioate (PubChem CID 135197248) has the molecular formula C18H26O7 and a molecular weight of 354.40 g/mol. Its IUPAC name is diethyl 2-benzyl-2-[(2S)-3-hydroxy-2-methoxypropoxy]propanedioate.

Molecular Properties

Compound Namediethyl 2-benzyl-2-[(2S)-3-hydroxy-2-methoxypropoxy]propanedioate
PubChem CID135197248
Molecular FormulaC18H26O7
Molecular Weight354.40 g/mol
Exact Mass354.17
IUPAC Namediethyl 2-benzyl-2-[(2S)-3-hydroxy-2-methoxypropoxy]propanedioate
SMILESCCOC(=O)C(Cc1ccccc1)(OC[C@H](CO)OC)C(=O)OCC
InChIInChI=1S/C18H26O7/c1-4-23-16(20)18(17(21)24-5-2,25-13-15(12-19)22-3)11-14-9-7-6-8-10-14/h6-10,15,19H,4-5,11-13H2,1-3H3/t15-/m0/s1
InChIKeyJWYQGLDXOBMLGV-HNNXBMFYSA-N
XLogP1.12
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-benzyl-2-[(2S)-3-hydroxy-2-methoxypropoxy]propanedioate?
The IUPAC name of diethyl 2-benzyl-2-[(2S)-3-hydroxy-2-methoxypropoxy]propanedioate (CID 135197248) is diethyl 2-benzyl-2-[(2S)-3-hydroxy-2-methoxypropoxy]propanedioate.
What is the SMILES notation for diethyl 2-benzyl-2-[(2S)-3-hydroxy-2-methoxypropoxy]propanedioate?
The canonical SMILES for diethyl 2-benzyl-2-[(2S)-3-hydroxy-2-methoxypropoxy]propanedioate is CCOC(=O)C(Cc1ccccc1)(OC[C@H](CO)OC)C(=O)OCC.
What is the InChIKey of diethyl 2-benzyl-2-[(2S)-3-hydroxy-2-methoxypropoxy]propanedioate?
The InChIKey is JWYQGLDXOBMLGV-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H26O7/c1-4-23-16(20)18(17(21)24-5-2,25-13-15(12-19)22-3)11-14-9-7-6-8-10-14/h6-10,15,19H,4-5,11-13H2,1-3H3/t15-/m0/s1.
What are the key properties of diethyl 2-benzyl-2-[(2S)-3-hydroxy-2-methoxypropoxy]propanedioate?
diethyl 2-benzyl-2-[(2S)-3-hydroxy-2-methoxypropoxy]propanedioate has a molecular weight of 354.40 g/mol, XLogP of 1.12, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-benzyl-2-[(2S)-3-hydroxy-2-methoxypropoxy]propanedioate is sourced from PubChem (CID 135197248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).