4-O-benzyl 1-O-ethyl (2S)-2-hydroxybutanedioate

C13H16O5 — CID 102323442

IUPAC4-O-benzyl 1-O-ethyl (2S)-2-hydroxybutanedioate
SMILESCCOC(=O)[C@@H](O)CC(=O)OCc1ccccc1
InChIInChI=1S/C13H16O5/c1-2-17-13(16)11(14)8-12(15)18-9-10-6-4-3-5-7-10/h3-7,11,14H,2,8-9H2,1H3/t11-/m0/s1
InChIKeyQFYSGNAPZGGGNL-NSHDSACASA-N
MW252.27 g/mol
LogP1.04
Rot. Bonds6

About 4-O-benzyl 1-O-ethyl (2S)-2-hydroxybutanedioate

4-O-benzyl 1-O-ethyl (2S)-2-hydroxybutanedioate (PubChem CID 102323442) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is 4-O-benzyl 1-O-ethyl (2S)-2-hydroxybutanedioate.

Molecular Properties

Compound Name4-O-benzyl 1-O-ethyl (2S)-2-hydroxybutanedioate
PubChem CID102323442
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name4-O-benzyl 1-O-ethyl (2S)-2-hydroxybutanedioate
SMILESCCOC(=O)[C@@H](O)CC(=O)OCc1ccccc1
InChIInChI=1S/C13H16O5/c1-2-17-13(16)11(14)8-12(15)18-9-10-6-4-3-5-7-10/h3-7,11,14H,2,8-9H2,1H3/t11-/m0/s1
InChIKeyQFYSGNAPZGGGNL-NSHDSACASA-N
XLogP1.04
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (3S)-3-hydroxypentanoate
CID 131888436
benzyl 3-hydroxybutanoate
CID 562226
benzyl 3,4-dimethylhexanoate
CID 123356915
dibenzyl 3-hydroxypentanedioate
CID 23067924
benzyl propanoate;hydrochloride
CID 140986165
(3S,4S)-3-ethoxycarbonyl-4-phenylmethoxycarbonylhexanedioic acid
CID 130401923
1-O,1-O-dibenzyl 2-O-ethyl ethane-1,1,2-tricarboxylate
CID 130210104
5-O-benzyl 1-O-ethyl (2R)-2-aminopentanedioate
CID 57177294
ethyl (4Z)-2-hydroxy-4-phenyl-4-phenylmethoxycarbonyliminobutanoate
CID 58839402
3-hydroxy-4-oxo-4-phenylmethoxybutanoic acid
CID 14585849
benzyl (3S,4S)-3-hydroxy-4-methylhexanoate
CID 125473269
benzyl 3-methylbutanoate;ethyl 3-methylbutanoate;phenylmethanol
CID 159024210

Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 1-O-ethyl (2S)-2-hydroxybutanedioate?
The IUPAC name of 4-O-benzyl 1-O-ethyl (2S)-2-hydroxybutanedioate (CID 102323442) is 4-O-benzyl 1-O-ethyl (2S)-2-hydroxybutanedioate.
What is the SMILES notation for 4-O-benzyl 1-O-ethyl (2S)-2-hydroxybutanedioate?
The canonical SMILES for 4-O-benzyl 1-O-ethyl (2S)-2-hydroxybutanedioate is CCOC(=O)[C@@H](O)CC(=O)OCc1ccccc1.
What is the InChIKey of 4-O-benzyl 1-O-ethyl (2S)-2-hydroxybutanedioate?
The InChIKey is QFYSGNAPZGGGNL-NSHDSACASA-N. The full InChI is InChI=1S/C13H16O5/c1-2-17-13(16)11(14)8-12(15)18-9-10-6-4-3-5-7-10/h3-7,11,14H,2,8-9H2,1H3/t11-/m0/s1.
What are the key properties of 4-O-benzyl 1-O-ethyl (2S)-2-hydroxybutanedioate?
4-O-benzyl 1-O-ethyl (2S)-2-hydroxybutanedioate has a molecular weight of 252.27 g/mol, XLogP of 1.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 1-O-ethyl (2S)-2-hydroxybutanedioate is sourced from PubChem (CID 102323442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).