3-O-benzyl 1-O-methyl (2S)-2-[2-[2-oxo-2-(2-oxo-2-phenylmethoxyethoxy)ethoxy]ethoxy]propanedioate

C24H26O10 — CID 125121025

IUPAC3-O-benzyl 1-O-methyl (2S)-2-[2-[2-oxo-2-(2-oxo-2-phenylmethoxyethoxy)ethoxy]ethoxy]propanedioate
SMILESCOC(=O)[C@H](OCCOCC(=O)OCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C24H26O10/c1-29-23(27)22(24(28)34-15-19-10-6-3-7-11-19)31-13-12-30-16-20(25)33-17-21(26)32-14-18-8-4-2-5-9-18/h2-11,22H,12-17H2,1H3/t22-/m0/s1
InChIKeyFPBBCKSAMLDLMD-QFIPXVFZSA-N
MW474.46 g/mol
LogP1.59
Rot. Bonds14

About 3-O-benzyl 1-O-methyl (2S)-2-[2-[2-oxo-2-(2-oxo-2-phenylmethoxyethoxy)ethoxy]ethoxy]propanedioate

3-O-benzyl 1-O-methyl (2S)-2-[2-[2-oxo-2-(2-oxo-2-phenylmethoxyethoxy)ethoxy]ethoxy]propanedioate (PubChem CID 125121025) has the molecular formula C24H26O10 and a molecular weight of 474.46 g/mol. Its IUPAC name is 3-O-benzyl 1-O-methyl (2S)-2-[2-[2-oxo-2-(2-oxo-2-phenylmethoxyethoxy)ethoxy]ethoxy]propanedioate.

Molecular Properties

Compound Name3-O-benzyl 1-O-methyl (2S)-2-[2-[2-oxo-2-(2-oxo-2-phenylmethoxyethoxy)ethoxy]ethoxy]propanedioate
PubChem CID125121025
Molecular FormulaC24H26O10
Molecular Weight474.46 g/mol
Exact Mass474.15
IUPAC Name3-O-benzyl 1-O-methyl (2S)-2-[2-[2-oxo-2-(2-oxo-2-phenylmethoxyethoxy)ethoxy]ethoxy]propanedioate
SMILESCOC(=O)[C@H](OCCOCC(=O)OCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C24H26O10/c1-29-23(27)22(24(28)34-15-19-10-6-3-7-11-19)31-13-12-30-16-20(25)33-17-21(26)32-14-18-8-4-2-5-9-18/h2-11,22H,12-17H2,1H3/t22-/m0/s1
InChIKeyFPBBCKSAMLDLMD-QFIPXVFZSA-N
XLogP1.59
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.46
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[2-(carboxymethoxy)ethoxy]acetic acid;2-[2-(2-oxo-2-phenylmethoxyethoxy)ethoxy]acetic acid
CID 158939829
(2-oxo-2-phenylmethoxyethyl) 2-methoxyacetate
CID 20645227
benzyl 2-[[[(2S)-2-aminopropanoyl]amino]methoxy]acetate
CID 172594651
3-O-benzyl 1-O-methyl 2-aminopropanedioate;hydrochloride
CID 14861668
benzyl 2-(2-chloro-2-oxoethoxy)acetate
CID 86175241
4-O-benzyl 1-O-[2-(2-methoxyethoxy)ethyl] butanedioate
CID 71416841
benzyl 3,4-dimethylhexanoate
CID 123356915
4-O-benzyl 1-O-methyl 2-dimethoxyphosphorylbutanedioate
CID 58153523
3-O-benzyl 1-O-methyl (2R)-2-benzylpropanedioate
CID 129391005
dibenzyl (2S)-2-(methoxyamino)butanedioate
CID 139710290
5-O-benzyl 1-O-methyl (2R,4R)-2,4-dibromopentanedioate
CID 125498068
6-O-benzyl 1-O-[2-(2-methoxyethoxy)ethyl] hexanedioate;bis[2-(2-methoxyethoxy)ethyl] hexanedioate;dibenzyl hexanedioate
CID 158933563

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 1-O-methyl (2S)-2-[2-[2-oxo-2-(2-oxo-2-phenylmethoxyethoxy)ethoxy]ethoxy]propanedioate?
The IUPAC name of 3-O-benzyl 1-O-methyl (2S)-2-[2-[2-oxo-2-(2-oxo-2-phenylmethoxyethoxy)ethoxy]ethoxy]propanedioate (CID 125121025) is 3-O-benzyl 1-O-methyl (2S)-2-[2-[2-oxo-2-(2-oxo-2-phenylmethoxyethoxy)ethoxy]ethoxy]propanedioate.
What is the SMILES notation for 3-O-benzyl 1-O-methyl (2S)-2-[2-[2-oxo-2-(2-oxo-2-phenylmethoxyethoxy)ethoxy]ethoxy]propanedioate?
The canonical SMILES for 3-O-benzyl 1-O-methyl (2S)-2-[2-[2-oxo-2-(2-oxo-2-phenylmethoxyethoxy)ethoxy]ethoxy]propanedioate is COC(=O)[C@H](OCCOCC(=O)OCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of 3-O-benzyl 1-O-methyl (2S)-2-[2-[2-oxo-2-(2-oxo-2-phenylmethoxyethoxy)ethoxy]ethoxy]propanedioate?
The InChIKey is FPBBCKSAMLDLMD-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H26O10/c1-29-23(27)22(24(28)34-15-19-10-6-3-7-11-19)31-13-12-30-16-20(25)33-17-21(26)32-14-18-8-4-2-5-9-18/h2-11,22H,12-17H2,1H3/t22-/m0/s1.
What are the key properties of 3-O-benzyl 1-O-methyl (2S)-2-[2-[2-oxo-2-(2-oxo-2-phenylmethoxyethoxy)ethoxy]ethoxy]propanedioate?
3-O-benzyl 1-O-methyl (2S)-2-[2-[2-oxo-2-(2-oxo-2-phenylmethoxyethoxy)ethoxy]ethoxy]propanedioate has a molecular weight of 474.46 g/mol, XLogP of 1.59, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 1-O-methyl (2S)-2-[2-[2-oxo-2-(2-oxo-2-phenylmethoxyethoxy)ethoxy]ethoxy]propanedioate is sourced from PubChem (CID 125121025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).