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

C15H19NO6S — CID 53382574

IUPACmethyl 2-[(2S,3R,6S)-3-(benzenesulfonamido)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate
SMILESCOC(=O)C[C@H]1C=C[C@@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1
InChIInChI=1S/C15H19NO6S/c1-21-15(18)9-11-7-8-13(14(10-17)22-11)16-23(19,20)12-5-3-2-4-6-12/h2-8,11,13-14,16-17H,9-10H2,1H3/t11-,13-,14-/m1/s1
InChIKeyKFMVFOXDQQCTAT-MRVWCRGKSA-N
MW341.39 g/mol
LogP0.21
Rot. Bonds6

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

methyl 2-[(2S,3R,6S)-3-(benzenesulfonamido)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate (PubChem CID 53382574) has the molecular formula C15H19NO6S and a molecular weight of 341.39 g/mol. Its IUPAC name is methyl 2-[(2S,3R,6S)-3-(benzenesulfonamido)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,3R,6S)-3-(benzenesulfonamido)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate
PubChem CID53382574
Molecular FormulaC15H19NO6S
Molecular Weight341.39 g/mol
Exact Mass341.09
IUPAC Namemethyl 2-[(2S,3R,6S)-3-(benzenesulfonamido)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate
SMILESCOC(=O)C[C@H]1C=C[C@@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1
InChIInChI=1S/C15H19NO6S/c1-21-15(18)9-11-7-8-13(14(10-17)22-11)16-23(19,20)12-5-3-2-4-6-12/h2-8,11,13-14,16-17H,9-10H2,1H3/t11-,13-,14-/m1/s1
InChIKeyKFMVFOXDQQCTAT-MRVWCRGKSA-N
XLogP0.21
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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,6S)-3-(benzenesulfonamido)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate?
The IUPAC name of methyl 2-[(2S,3R,6S)-3-(benzenesulfonamido)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate (CID 53382574) is methyl 2-[(2S,3R,6S)-3-(benzenesulfonamido)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,3R,6S)-3-(benzenesulfonamido)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate?
The canonical SMILES for methyl 2-[(2S,3R,6S)-3-(benzenesulfonamido)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate is COC(=O)C[C@H]1C=C[C@@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1.
What is the InChIKey of methyl 2-[(2S,3R,6S)-3-(benzenesulfonamido)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate?
The InChIKey is KFMVFOXDQQCTAT-MRVWCRGKSA-N. The full InChI is InChI=1S/C15H19NO6S/c1-21-15(18)9-11-7-8-13(14(10-17)22-11)16-23(19,20)12-5-3-2-4-6-12/h2-8,11,13-14,16-17H,9-10H2,1H3/t11-,13-,14-/m1/s1.
What are the key properties of methyl 2-[(2S,3R,6S)-3-(benzenesulfonamido)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate?
methyl 2-[(2S,3R,6S)-3-(benzenesulfonamido)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate has a molecular weight of 341.39 g/mol, XLogP of 0.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,3R,6S)-3-(benzenesulfonamido)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate is sourced from PubChem (CID 53382574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).