[(2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 4-aminobenzoate

C13H13NO7 — CID 67679607

IUPAC[(2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 4-aminobenzoate
SMILESNc1ccc(C(=O)OC[C@@H](O)[C@H]2OC(=O)C(O)=C2O)cc1
InChIInChI=1S/C13H13NO7/c14-7-3-1-6(2-4-7)12(18)20-5-8(15)11-9(16)10(17)13(19)21-11/h1-4,8,11,15-17H,5,14H2/t8-,11-/m1/s1
InChIKeyMTYNXONHSDLTGX-LDYMZIIASA-N
MW295.25 g/mol
LogP0.04
Rot. Bonds4

About [(2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 4-aminobenzoate

[(2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 4-aminobenzoate (PubChem CID 67679607) has the molecular formula C13H13NO7 and a molecular weight of 295.25 g/mol. Its IUPAC name is [(2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 4-aminobenzoate.

Molecular Properties

Compound Name[(2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 4-aminobenzoate
PubChem CID67679607
Molecular FormulaC13H13NO7
Molecular Weight295.25 g/mol
Exact Mass295.07
IUPAC Name[(2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 4-aminobenzoate
SMILESNc1ccc(C(=O)OC[C@@H](O)[C@H]2OC(=O)C(O)=C2O)cc1
InChIInChI=1S/C13H13NO7/c14-7-3-1-6(2-4-7)12(18)20-5-8(15)11-9(16)10(17)13(19)21-11/h1-4,8,11,15-17H,5,14H2/t8-,11-/m1/s1
InChIKeyMTYNXONHSDLTGX-LDYMZIIASA-N
XLogP0.04
TPSA139.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.25
LogP ≤ 50.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 4-aminobenzoate with MolForge

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Related Compounds

2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one;[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 4-(dimethylamino)benzoate;4-(dimethylamino)benzoic acid
CID 157156043
[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] propanoate
CID 71656699
bis[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dodecanedioate
CID 54750751
[(2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 54744132
[(2R)-2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] (E)-3-phenylprop-2-enoate
CID 54742421
[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] hexanoate
CID 54728364
2-(2-amino-1-hydroxyethyl)-3,4-dihydroxy-2H-furan-5-one
CID 54717306
[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] decanoate
CID 54720211
8-O-[(2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 1-O-methyl octanedioate
CID 177394903
[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (2S)-2-[4-(2-methylpropyl)cyclohexyl]propanoate
CID 140580433
magnesium [2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] phosphate
CID 54697794
[2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 54721080

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 4-aminobenzoate?
The IUPAC name of [(2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 4-aminobenzoate (CID 67679607) is [(2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 4-aminobenzoate.
What is the SMILES notation for [(2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 4-aminobenzoate?
The canonical SMILES for [(2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 4-aminobenzoate is Nc1ccc(C(=O)OC[C@@H](O)[C@H]2OC(=O)C(O)=C2O)cc1.
What is the InChIKey of [(2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 4-aminobenzoate?
The InChIKey is MTYNXONHSDLTGX-LDYMZIIASA-N. The full InChI is InChI=1S/C13H13NO7/c14-7-3-1-6(2-4-7)12(18)20-5-8(15)11-9(16)10(17)13(19)21-11/h1-4,8,11,15-17H,5,14H2/t8-,11-/m1/s1.
What are the key properties of [(2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 4-aminobenzoate?
[(2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 4-aminobenzoate has a molecular weight of 295.25 g/mol, XLogP of 0.04, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 4-aminobenzoate is sourced from PubChem (CID 67679607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).