[(2R,3S,4R)-4-hydroxy-2-[[(2R)-oxan-2-yl]oxymethyl]-3,4-dihydro-2H-pyran-3-yl] methanesulfonate

C12H20O7S — CID 129390139

IUPAC[(2R,3S,4R)-4-hydroxy-2-[[(2R)-oxan-2-yl]oxymethyl]-3,4-dihydro-2H-pyran-3-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@H]1[C@H](O)C=CO[C@@H]1CO[C@@H]1CCCCO1
InChIInChI=1S/C12H20O7S/c1-20(14,15)19-12-9(13)5-7-16-10(12)8-18-11-4-2-3-6-17-11/h5,7,9-13H,2-4,6,8H2,1H3/t9-,10-,11-,12+/m1/s1
InChIKeyZEJGRKQBQSYMEI-KKOKHZNYSA-N
MW308.35 g/mol
LogP0.15
Rot. Bonds5

About [(2R,3S,4R)-4-hydroxy-2-[[(2R)-oxan-2-yl]oxymethyl]-3,4-dihydro-2H-pyran-3-yl] methanesulfonate

[(2R,3S,4R)-4-hydroxy-2-[[(2R)-oxan-2-yl]oxymethyl]-3,4-dihydro-2H-pyran-3-yl] methanesulfonate (PubChem CID 129390139) has the molecular formula C12H20O7S and a molecular weight of 308.35 g/mol. Its IUPAC name is [(2R,3S,4R)-4-hydroxy-2-[[(2R)-oxan-2-yl]oxymethyl]-3,4-dihydro-2H-pyran-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(2R,3S,4R)-4-hydroxy-2-[[(2R)-oxan-2-yl]oxymethyl]-3,4-dihydro-2H-pyran-3-yl] methanesulfonate
PubChem CID129390139
Molecular FormulaC12H20O7S
Molecular Weight308.35 g/mol
Exact Mass308.09
IUPAC Name[(2R,3S,4R)-4-hydroxy-2-[[(2R)-oxan-2-yl]oxymethyl]-3,4-dihydro-2H-pyran-3-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@H]1[C@H](O)C=CO[C@@H]1CO[C@@H]1CCCCO1
InChIInChI=1S/C12H20O7S/c1-20(14,15)19-12-9(13)5-7-16-10(12)8-18-11-4-2-3-6-17-11/h5,7,9-13H,2-4,6,8H2,1H3/t9-,10-,11-,12+/m1/s1
InChIKeyZEJGRKQBQSYMEI-KKOKHZNYSA-N
XLogP0.15
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 50.15
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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Related Compounds

[(2R,3S)-5-methoxy-2-(oxan-2-yloxymethyl)oxolan-3-yl] methanesulfonate
CID 54078925
tert-butyl (2S,4R)-4-[[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonyloxypyrrolidin-2-yl]methyl]-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylate
CID 57047135
[3-methyl-4-(oxan-2-yloxy)but-2-enyl] methanesulfonate
CID 90823584
2-[2-[2-[2-[11-(oxan-2-yloxy)undecoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
CID 142550860
(2S)-2-[[(2R)-oxiran-2-yl]methoxy]oxane
CID 92982921
(5S)-5-(hydroxymethyl)-1-methylpyrrolidin-2-one;(5S)-1-methyl-5-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidin-2-one
CID 155796944
2-(oxan-2-yloxymethyl)-2H-furan-5-one
CID 14432035
[(2R,3S)-6,6-dimethyl-2-[2-(oxan-2-yloxy)ethyl]-3-bicyclo[3.1.1]heptanyl] methanesulfonate
CID 54338804
ethane;2-(oxan-2-yloxy)ethanol
CID 143259213
2-[(2Z)-2,6-dimethylhepta-2,5-dienoxy]oxane
CID 10775534
6-(oxan-2-yloxy)hex-2-ynyl methanesulfonate
CID 121002580
tert-butyl (2S,4R)-4-methylsulfonyloxy-2-[1-[2-(oxan-2-yloxy)ethyl]pyrrolidin-3-yl]pyrrolidine-1-carboxylate
CID 57025337

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-4-hydroxy-2-[[(2R)-oxan-2-yl]oxymethyl]-3,4-dihydro-2H-pyran-3-yl] methanesulfonate?
The IUPAC name of [(2R,3S,4R)-4-hydroxy-2-[[(2R)-oxan-2-yl]oxymethyl]-3,4-dihydro-2H-pyran-3-yl] methanesulfonate (CID 129390139) is [(2R,3S,4R)-4-hydroxy-2-[[(2R)-oxan-2-yl]oxymethyl]-3,4-dihydro-2H-pyran-3-yl] methanesulfonate.
What is the SMILES notation for [(2R,3S,4R)-4-hydroxy-2-[[(2R)-oxan-2-yl]oxymethyl]-3,4-dihydro-2H-pyran-3-yl] methanesulfonate?
The canonical SMILES for [(2R,3S,4R)-4-hydroxy-2-[[(2R)-oxan-2-yl]oxymethyl]-3,4-dihydro-2H-pyran-3-yl] methanesulfonate is CS(=O)(=O)O[C@H]1[C@H](O)C=CO[C@@H]1CO[C@@H]1CCCCO1.
What is the InChIKey of [(2R,3S,4R)-4-hydroxy-2-[[(2R)-oxan-2-yl]oxymethyl]-3,4-dihydro-2H-pyran-3-yl] methanesulfonate?
The InChIKey is ZEJGRKQBQSYMEI-KKOKHZNYSA-N. The full InChI is InChI=1S/C12H20O7S/c1-20(14,15)19-12-9(13)5-7-16-10(12)8-18-11-4-2-3-6-17-11/h5,7,9-13H,2-4,6,8H2,1H3/t9-,10-,11-,12+/m1/s1.
What are the key properties of [(2R,3S,4R)-4-hydroxy-2-[[(2R)-oxan-2-yl]oxymethyl]-3,4-dihydro-2H-pyran-3-yl] methanesulfonate?
[(2R,3S,4R)-4-hydroxy-2-[[(2R)-oxan-2-yl]oxymethyl]-3,4-dihydro-2H-pyran-3-yl] methanesulfonate has a molecular weight of 308.35 g/mol, XLogP of 0.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-4-hydroxy-2-[[(2R)-oxan-2-yl]oxymethyl]-3,4-dihydro-2H-pyran-3-yl] methanesulfonate is sourced from PubChem (CID 129390139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).