methyl 4-[(E)-3-oxo-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]prop-1-enyl]benzoate

C17H21NO8 — CID 118710052

IUPACmethyl 4-[(E)-3-oxo-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C17H21NO8/c1-25-17(24)10-5-2-9(3-6-10)4-7-12(20)18-16-15(23)14(22)13(21)11(8-19)26-16/h2-7,11,13-16,19,21-23H,8H2,1H3,(H,18,20)/b7-4+/t11-,13-,14+,15-,16-/m1/s1
InChIKeyBGRWQQPPCHXHEO-ORXIWHNOSA-N
MW367.35 g/mol
LogP-1.60
Rot. Bonds5

About methyl 4-[(E)-3-oxo-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]prop-1-enyl]benzoate

methyl 4-[(E)-3-oxo-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]prop-1-enyl]benzoate (PubChem CID 118710052) has the molecular formula C17H21NO8 and a molecular weight of 367.35 g/mol. Its IUPAC name is methyl 4-[(E)-3-oxo-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]prop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-oxo-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]prop-1-enyl]benzoate
PubChem CID118710052
Molecular FormulaC17H21NO8
Molecular Weight367.35 g/mol
Exact Mass367.13
IUPAC Namemethyl 4-[(E)-3-oxo-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C17H21NO8/c1-25-17(24)10-5-2-9(3-6-10)4-7-12(20)18-16-15(23)14(22)13(21)11(8-19)26-16/h2-7,11,13-16,19,21-23H,8H2,1H3,(H,18,20)/b7-4+/t11-,13-,14+,15-,16-/m1/s1
InChIKeyBGRWQQPPCHXHEO-ORXIWHNOSA-N
XLogP-1.60
TPSA145.55 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 5-1.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 4-[(E)-3-oxo-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]prop-1-enyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-oxo-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]prop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-oxo-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]prop-1-enyl]benzoate (CID 118710052) is methyl 4-[(E)-3-oxo-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]prop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-oxo-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]prop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-oxo-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]prop-1-enyl]benzoate is COC(=O)c1ccc(/C=C/C(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of methyl 4-[(E)-3-oxo-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]prop-1-enyl]benzoate?
The InChIKey is BGRWQQPPCHXHEO-ORXIWHNOSA-N. The full InChI is InChI=1S/C17H21NO8/c1-25-17(24)10-5-2-9(3-6-10)4-7-12(20)18-16-15(23)14(22)13(21)11(8-19)26-16/h2-7,11,13-16,19,21-23H,8H2,1H3,(H,18,20)/b7-4+/t11-,13-,14+,15-,16-/m1/s1.
What are the key properties of methyl 4-[(E)-3-oxo-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]prop-1-enyl]benzoate?
methyl 4-[(E)-3-oxo-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]prop-1-enyl]benzoate has a molecular weight of 367.35 g/mol, XLogP of -1.60, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-oxo-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]prop-1-enyl]benzoate is sourced from PubChem (CID 118710052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).