[(2S)-2-hydroxy-2-[6-(oxan-2-yloxymethyl)-3-pyridinyl]propyl] methanesulfonate;methane

C16H27NO6S — CID 158152684

IUPAC[(2S)-2-hydroxy-2-[6-(oxan-2-yloxymethyl)-3-pyridinyl]propyl] methanesulfonate;methane
SMILESC.C[C@@](O)(COS(C)(=O)=O)c1ccc(COC2CCCCO2)nc1
InChIInChI=1S/C15H23NO6S.CH4/c1-15(17,11-22-23(2,18)19)12-6-7-13(16-9-12)10-21-14-5-3-4-8-20-14;/h6-7,9,14,17H,3-5,8,10-11H2,1-2H3;1H4/t14?,15-;/m1./s1
InChIKeyFVHRUIMBYGAXHJ-NUNOUFIPSA-N
MW361.46 g/mol
LogP1.94
Rot. Bonds7

About [(2S)-2-hydroxy-2-[6-(oxan-2-yloxymethyl)-3-pyridinyl]propyl] methanesulfonate;methane

[(2S)-2-hydroxy-2-[6-(oxan-2-yloxymethyl)-3-pyridinyl]propyl] methanesulfonate;methane (PubChem CID 158152684) has the molecular formula C16H27NO6S and a molecular weight of 361.46 g/mol. Its IUPAC name is [(2S)-2-hydroxy-2-[6-(oxan-2-yloxymethyl)-3-pyridinyl]propyl] methanesulfonate;methane.

Molecular Properties

Compound Name[(2S)-2-hydroxy-2-[6-(oxan-2-yloxymethyl)-3-pyridinyl]propyl] methanesulfonate;methane
PubChem CID158152684
Molecular FormulaC16H27NO6S
Molecular Weight361.46 g/mol
Exact Mass361.16
IUPAC Name[(2S)-2-hydroxy-2-[6-(oxan-2-yloxymethyl)-3-pyridinyl]propyl] methanesulfonate;methane
SMILESC.C[C@@](O)(COS(C)(=O)=O)c1ccc(COC2CCCCO2)nc1
InChIInChI=1S/C15H23NO6S.CH4/c1-15(17,11-22-23(2,18)19)12-6-7-13(16-9-12)10-21-14-5-3-4-8-20-14;/h6-7,9,14,17H,3-5,8,10-11H2,1-2H3;1H4/t14?,15-;/m1./s1
InChIKeyFVHRUIMBYGAXHJ-NUNOUFIPSA-N
XLogP1.94
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-2-[6-(oxan-2-yloxymethyl)-3-pyridinyl]propyl] methanesulfonate;methane?
The IUPAC name of [(2S)-2-hydroxy-2-[6-(oxan-2-yloxymethyl)-3-pyridinyl]propyl] methanesulfonate;methane (CID 158152684) is [(2S)-2-hydroxy-2-[6-(oxan-2-yloxymethyl)-3-pyridinyl]propyl] methanesulfonate;methane.
What is the SMILES notation for [(2S)-2-hydroxy-2-[6-(oxan-2-yloxymethyl)-3-pyridinyl]propyl] methanesulfonate;methane?
The canonical SMILES for [(2S)-2-hydroxy-2-[6-(oxan-2-yloxymethyl)-3-pyridinyl]propyl] methanesulfonate;methane is C.C[C@@](O)(COS(C)(=O)=O)c1ccc(COC2CCCCO2)nc1.
What is the InChIKey of [(2S)-2-hydroxy-2-[6-(oxan-2-yloxymethyl)-3-pyridinyl]propyl] methanesulfonate;methane?
The InChIKey is FVHRUIMBYGAXHJ-NUNOUFIPSA-N. The full InChI is InChI=1S/C15H23NO6S.CH4/c1-15(17,11-22-23(2,18)19)12-6-7-13(16-9-12)10-21-14-5-3-4-8-20-14;/h6-7,9,14,17H,3-5,8,10-11H2,1-2H3;1H4/t14?,15-;/m1./s1.
What are the key properties of [(2S)-2-hydroxy-2-[6-(oxan-2-yloxymethyl)-3-pyridinyl]propyl] methanesulfonate;methane?
[(2S)-2-hydroxy-2-[6-(oxan-2-yloxymethyl)-3-pyridinyl]propyl] methanesulfonate;methane has a molecular weight of 361.46 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-2-[6-(oxan-2-yloxymethyl)-3-pyridinyl]propyl] methanesulfonate;methane is sourced from PubChem (CID 158152684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).