methyl 2-[(2S,3R,6R)-3-acetamido-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate

C11H17NO5 — CID 53382616

IUPACmethyl 2-[(2S,3R,6R)-3-acetamido-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate
SMILESCOC(=O)C[C@@H]1C=C[C@@H](NC(C)=O)[C@@H](CO)O1
InChIInChI=1S/C11H17NO5/c1-7(14)12-9-4-3-8(5-11(15)16-2)17-10(9)6-13/h3-4,8-10,13H,5-6H2,1-2H3,(H,12,14)/t8-,9+,10+/m0/s1
InChIKeyHLWWOVPXLRBHIR-IVZWLZJFSA-N
MW243.26 g/mol
LogP-0.63
Rot. Bonds4

About methyl 2-[(2S,3R,6R)-3-acetamido-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate

methyl 2-[(2S,3R,6R)-3-acetamido-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate (PubChem CID 53382616) has the molecular formula C11H17NO5 and a molecular weight of 243.26 g/mol. Its IUPAC name is methyl 2-[(2S,3R,6R)-3-acetamido-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,3R,6R)-3-acetamido-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate
PubChem CID53382616
Molecular FormulaC11H17NO5
Molecular Weight243.26 g/mol
Exact Mass243.11
IUPAC Namemethyl 2-[(2S,3R,6R)-3-acetamido-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate
SMILESCOC(=O)C[C@@H]1C=C[C@@H](NC(C)=O)[C@@H](CO)O1
InChIInChI=1S/C11H17NO5/c1-7(14)12-9-4-3-8(5-11(15)16-2)17-10(9)6-13/h3-4,8-10,13H,5-6H2,1-2H3,(H,12,14)/t8-,9+,10+/m0/s1
InChIKeyHLWWOVPXLRBHIR-IVZWLZJFSA-N
XLogP-0.63
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,3R,6R)-3-acetamido-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate?
The IUPAC name of methyl 2-[(2S,3R,6R)-3-acetamido-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate (CID 53382616) is methyl 2-[(2S,3R,6R)-3-acetamido-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,3R,6R)-3-acetamido-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate?
The canonical SMILES for methyl 2-[(2S,3R,6R)-3-acetamido-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate is COC(=O)C[C@@H]1C=C[C@@H](NC(C)=O)[C@@H](CO)O1.
What is the InChIKey of methyl 2-[(2S,3R,6R)-3-acetamido-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate?
The InChIKey is HLWWOVPXLRBHIR-IVZWLZJFSA-N. The full InChI is InChI=1S/C11H17NO5/c1-7(14)12-9-4-3-8(5-11(15)16-2)17-10(9)6-13/h3-4,8-10,13H,5-6H2,1-2H3,(H,12,14)/t8-,9+,10+/m0/s1.
What are the key properties of methyl 2-[(2S,3R,6R)-3-acetamido-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate?
methyl 2-[(2S,3R,6R)-3-acetamido-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate has a molecular weight of 243.26 g/mol, XLogP of -0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,3R,6R)-3-acetamido-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate is sourced from PubChem (CID 53382616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).