methyl 2-[(2S,3S,6S)-2-(hydroxymethyl)-3-(oxane-4-carbonylamino)-3,6-dihydro-2H-pyran-6-yl]acetate

C15H23NO6 — CID 53382588

IUPACmethyl 2-[(2S,3S,6S)-2-(hydroxymethyl)-3-(oxane-4-carbonylamino)-3,6-dihydro-2H-pyran-6-yl]acetate
SMILESCOC(=O)C[C@H]1C=C[C@H](NC(=O)C2CCOCC2)[C@@H](CO)O1
InChIInChI=1S/C15H23NO6/c1-20-14(18)8-11-2-3-12(13(9-17)22-11)16-15(19)10-4-6-21-7-5-10/h2-3,10-13,17H,4-9H2,1H3,(H,16,19)/t11-,12+,13-/m1/s1
InChIKeyZYDCJTPEPZDBGU-FRRDWIJNSA-N
MW313.35 g/mol
LogP-0.22
Rot. Bonds5

About methyl 2-[(2S,3S,6S)-2-(hydroxymethyl)-3-(oxane-4-carbonylamino)-3,6-dihydro-2H-pyran-6-yl]acetate

methyl 2-[(2S,3S,6S)-2-(hydroxymethyl)-3-(oxane-4-carbonylamino)-3,6-dihydro-2H-pyran-6-yl]acetate (PubChem CID 53382588) has the molecular formula C15H23NO6 and a molecular weight of 313.35 g/mol. Its IUPAC name is methyl 2-[(2S,3S,6S)-2-(hydroxymethyl)-3-(oxane-4-carbonylamino)-3,6-dihydro-2H-pyran-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,3S,6S)-2-(hydroxymethyl)-3-(oxane-4-carbonylamino)-3,6-dihydro-2H-pyran-6-yl]acetate
PubChem CID53382588
Molecular FormulaC15H23NO6
Molecular Weight313.35 g/mol
Exact Mass313.15
IUPAC Namemethyl 2-[(2S,3S,6S)-2-(hydroxymethyl)-3-(oxane-4-carbonylamino)-3,6-dihydro-2H-pyran-6-yl]acetate
SMILESCOC(=O)C[C@H]1C=C[C@H](NC(=O)C2CCOCC2)[C@@H](CO)O1
InChIInChI=1S/C15H23NO6/c1-20-14(18)8-11-2-3-12(13(9-17)22-11)16-15(19)10-4-6-21-7-5-10/h2-3,10-13,17H,4-9H2,1H3,(H,16,19)/t11-,12+,13-/m1/s1
InChIKeyZYDCJTPEPZDBGU-FRRDWIJNSA-N
XLogP-0.22
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[(2S,3S,6S)-2-(hydroxymethyl)-3-(oxane-4-carbonylamino)-3,6-dihydro-2H-pyran-6-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,3S,6S)-2-(hydroxymethyl)-3-(oxane-4-carbonylamino)-3,6-dihydro-2H-pyran-6-yl]acetate?
The IUPAC name of methyl 2-[(2S,3S,6S)-2-(hydroxymethyl)-3-(oxane-4-carbonylamino)-3,6-dihydro-2H-pyran-6-yl]acetate (CID 53382588) is methyl 2-[(2S,3S,6S)-2-(hydroxymethyl)-3-(oxane-4-carbonylamino)-3,6-dihydro-2H-pyran-6-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,3S,6S)-2-(hydroxymethyl)-3-(oxane-4-carbonylamino)-3,6-dihydro-2H-pyran-6-yl]acetate?
The canonical SMILES for methyl 2-[(2S,3S,6S)-2-(hydroxymethyl)-3-(oxane-4-carbonylamino)-3,6-dihydro-2H-pyran-6-yl]acetate is COC(=O)C[C@H]1C=C[C@H](NC(=O)C2CCOCC2)[C@@H](CO)O1.
What is the InChIKey of methyl 2-[(2S,3S,6S)-2-(hydroxymethyl)-3-(oxane-4-carbonylamino)-3,6-dihydro-2H-pyran-6-yl]acetate?
The InChIKey is ZYDCJTPEPZDBGU-FRRDWIJNSA-N. The full InChI is InChI=1S/C15H23NO6/c1-20-14(18)8-11-2-3-12(13(9-17)22-11)16-15(19)10-4-6-21-7-5-10/h2-3,10-13,17H,4-9H2,1H3,(H,16,19)/t11-,12+,13-/m1/s1.
What are the key properties of methyl 2-[(2S,3S,6S)-2-(hydroxymethyl)-3-(oxane-4-carbonylamino)-3,6-dihydro-2H-pyran-6-yl]acetate?
methyl 2-[(2S,3S,6S)-2-(hydroxymethyl)-3-(oxane-4-carbonylamino)-3,6-dihydro-2H-pyran-6-yl]acetate has a molecular weight of 313.35 g/mol, XLogP of -0.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,3S,6S)-2-(hydroxymethyl)-3-(oxane-4-carbonylamino)-3,6-dihydro-2H-pyran-6-yl]acetate is sourced from PubChem (CID 53382588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).