dimethyl (2R,3R,4R)-3-[(S)-cyano(phenyl)methoxy]-2-hydroxy-4-(hydroxymethyl)pentanedioate

C16H19NO7 — CID 177423283

IUPACdimethyl (2R,3R,4R)-3-[(S)-cyano(phenyl)methoxy]-2-hydroxy-4-(hydroxymethyl)pentanedioate
SMILESCOC(=O)[C@H](O)[C@H](O[C@H](C#N)c1ccccc1)[C@@H](CO)C(=O)OC
InChIInChI=1S/C16H19NO7/c1-22-15(20)11(9-18)14(13(19)16(21)23-2)24-12(8-17)10-6-4-3-5-7-10/h3-7,11-14,18-19H,9H2,1-2H3/t11-,12-,13-,14-/m1/s1
InChIKeyMUFDRKNBJDSKQZ-AAVRWANBSA-N
MW337.33 g/mol
LogP-0.05
Rot. Bonds8

About dimethyl (2R,3R,4R)-3-[(S)-cyano(phenyl)methoxy]-2-hydroxy-4-(hydroxymethyl)pentanedioate

dimethyl (2R,3R,4R)-3-[(S)-cyano(phenyl)methoxy]-2-hydroxy-4-(hydroxymethyl)pentanedioate (PubChem CID 177423283) has the molecular formula C16H19NO7 and a molecular weight of 337.33 g/mol. Its IUPAC name is dimethyl (2R,3R,4R)-3-[(S)-cyano(phenyl)methoxy]-2-hydroxy-4-(hydroxymethyl)pentanedioate.

Molecular Properties

Compound Namedimethyl (2R,3R,4R)-3-[(S)-cyano(phenyl)methoxy]-2-hydroxy-4-(hydroxymethyl)pentanedioate
PubChem CID177423283
Molecular FormulaC16H19NO7
Molecular Weight337.33 g/mol
Exact Mass337.12
IUPAC Namedimethyl (2R,3R,4R)-3-[(S)-cyano(phenyl)methoxy]-2-hydroxy-4-(hydroxymethyl)pentanedioate
SMILESCOC(=O)[C@H](O)[C@H](O[C@H](C#N)c1ccccc1)[C@@H](CO)C(=O)OC
InChIInChI=1S/C16H19NO7/c1-22-15(20)11(9-18)14(13(19)16(21)23-2)24-12(8-17)10-6-4-3-5-7-10/h3-7,11-14,18-19H,9H2,1-2H3/t11-,12-,13-,14-/m1/s1
InChIKeyMUFDRKNBJDSKQZ-AAVRWANBSA-N
XLogP-0.05
TPSA126.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,3R,4R)-3-[(S)-cyano(phenyl)methoxy]-2-hydroxy-4-(hydroxymethyl)pentanedioate?
The IUPAC name of dimethyl (2R,3R,4R)-3-[(S)-cyano(phenyl)methoxy]-2-hydroxy-4-(hydroxymethyl)pentanedioate (CID 177423283) is dimethyl (2R,3R,4R)-3-[(S)-cyano(phenyl)methoxy]-2-hydroxy-4-(hydroxymethyl)pentanedioate.
What is the SMILES notation for dimethyl (2R,3R,4R)-3-[(S)-cyano(phenyl)methoxy]-2-hydroxy-4-(hydroxymethyl)pentanedioate?
The canonical SMILES for dimethyl (2R,3R,4R)-3-[(S)-cyano(phenyl)methoxy]-2-hydroxy-4-(hydroxymethyl)pentanedioate is COC(=O)[C@H](O)[C@H](O[C@H](C#N)c1ccccc1)[C@@H](CO)C(=O)OC.
What is the InChIKey of dimethyl (2R,3R,4R)-3-[(S)-cyano(phenyl)methoxy]-2-hydroxy-4-(hydroxymethyl)pentanedioate?
The InChIKey is MUFDRKNBJDSKQZ-AAVRWANBSA-N. The full InChI is InChI=1S/C16H19NO7/c1-22-15(20)11(9-18)14(13(19)16(21)23-2)24-12(8-17)10-6-4-3-5-7-10/h3-7,11-14,18-19H,9H2,1-2H3/t11-,12-,13-,14-/m1/s1.
What are the key properties of dimethyl (2R,3R,4R)-3-[(S)-cyano(phenyl)methoxy]-2-hydroxy-4-(hydroxymethyl)pentanedioate?
dimethyl (2R,3R,4R)-3-[(S)-cyano(phenyl)methoxy]-2-hydroxy-4-(hydroxymethyl)pentanedioate has a molecular weight of 337.33 g/mol, XLogP of -0.05, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,3R,4R)-3-[(S)-cyano(phenyl)methoxy]-2-hydroxy-4-(hydroxymethyl)pentanedioate is sourced from PubChem (CID 177423283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).