[(3R,4R,5S)-4-(methoxymethyl)-2-oxo-5-(phenylmethoxymethyl)oxolan-3-yl] methanesulfonate

C15H20O7S — CID 11824121

IUPAC[(3R,4R,5S)-4-(methoxymethyl)-2-oxo-5-(phenylmethoxymethyl)oxolan-3-yl] methanesulfonate
SMILESCOC[C@@H]1[C@@H](COCc2ccccc2)OC(=O)[C@@H]1OS(C)(=O)=O
InChIInChI=1S/C15H20O7S/c1-19-9-12-13(10-20-8-11-6-4-3-5-7-11)21-15(16)14(12)22-23(2,17)18/h3-7,12-14H,8-10H2,1-2H3/t12-,13-,14-/m1/s1
InChIKeyCQRLHINPQOLVEQ-MGPQQGTHSA-N
MW344.38 g/mol
LogP0.74
Rot. Bonds8

About [(3R,4R,5S)-4-(methoxymethyl)-2-oxo-5-(phenylmethoxymethyl)oxolan-3-yl] methanesulfonate

[(3R,4R,5S)-4-(methoxymethyl)-2-oxo-5-(phenylmethoxymethyl)oxolan-3-yl] methanesulfonate (PubChem CID 11824121) has the molecular formula C15H20O7S and a molecular weight of 344.38 g/mol. Its IUPAC name is [(3R,4R,5S)-4-(methoxymethyl)-2-oxo-5-(phenylmethoxymethyl)oxolan-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(3R,4R,5S)-4-(methoxymethyl)-2-oxo-5-(phenylmethoxymethyl)oxolan-3-yl] methanesulfonate
PubChem CID11824121
Molecular FormulaC15H20O7S
Molecular Weight344.38 g/mol
Exact Mass344.09
IUPAC Name[(3R,4R,5S)-4-(methoxymethyl)-2-oxo-5-(phenylmethoxymethyl)oxolan-3-yl] methanesulfonate
SMILESCOC[C@@H]1[C@@H](COCc2ccccc2)OC(=O)[C@@H]1OS(C)(=O)=O
InChIInChI=1S/C15H20O7S/c1-19-9-12-13(10-20-8-11-6-4-3-5-7-11)21-15(16)14(12)22-23(2,17)18/h3-7,12-14H,8-10H2,1-2H3/t12-,13-,14-/m1/s1
InChIKeyCQRLHINPQOLVEQ-MGPQQGTHSA-N
XLogP0.74
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S)-3-methyl-4-(phenylmethoxymethyl)oxetan-2-one
CID 134988868
(3R,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-one
CID 130757032
(3R,4S,5S)-3,4-dimethyl-5-(phenylmethoxymethyl)oxolan-2-one
CID 166718283
(5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-one
CID 134832144
3-methyl-6-(phenylmethoxymethyl)-1,4-dioxane-2,5-dione
CID 72570381
(6S)-3-methyl-6-(phenylmethoxymethyl)-1,4-dioxane-2,5-dione
CID 59819056
(2R,3aR,6R,6aR)-2-phenyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 129385478
(3R,4S,5S)-3-benzyl-5-(phenylmethoxymethyl)-4-trimethylsilyloxolan-2-one
CID 12020935
[(3R,4R,5R)-5-[(1R)-1-azido-2-phenylmethoxyethyl]-2-oxo-4-phenylmethoxyoxolan-3-yl] methanesulfonate
CID 71486342
3-ethyl-6-(phenylmethoxymethyl)-1,4-dioxane-2,5-dione
CID 71242586
3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-one
CID 77175213
(4S,5R)-4-methyl-3-methylidene-5-(phenylmethoxymethyl)oxolan-2-one
CID 11390632

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S)-4-(methoxymethyl)-2-oxo-5-(phenylmethoxymethyl)oxolan-3-yl] methanesulfonate?
The IUPAC name of [(3R,4R,5S)-4-(methoxymethyl)-2-oxo-5-(phenylmethoxymethyl)oxolan-3-yl] methanesulfonate (CID 11824121) is [(3R,4R,5S)-4-(methoxymethyl)-2-oxo-5-(phenylmethoxymethyl)oxolan-3-yl] methanesulfonate.
What is the SMILES notation for [(3R,4R,5S)-4-(methoxymethyl)-2-oxo-5-(phenylmethoxymethyl)oxolan-3-yl] methanesulfonate?
The canonical SMILES for [(3R,4R,5S)-4-(methoxymethyl)-2-oxo-5-(phenylmethoxymethyl)oxolan-3-yl] methanesulfonate is COC[C@@H]1[C@@H](COCc2ccccc2)OC(=O)[C@@H]1OS(C)(=O)=O.
What is the InChIKey of [(3R,4R,5S)-4-(methoxymethyl)-2-oxo-5-(phenylmethoxymethyl)oxolan-3-yl] methanesulfonate?
The InChIKey is CQRLHINPQOLVEQ-MGPQQGTHSA-N. The full InChI is InChI=1S/C15H20O7S/c1-19-9-12-13(10-20-8-11-6-4-3-5-7-11)21-15(16)14(12)22-23(2,17)18/h3-7,12-14H,8-10H2,1-2H3/t12-,13-,14-/m1/s1.
What are the key properties of [(3R,4R,5S)-4-(methoxymethyl)-2-oxo-5-(phenylmethoxymethyl)oxolan-3-yl] methanesulfonate?
[(3R,4R,5S)-4-(methoxymethyl)-2-oxo-5-(phenylmethoxymethyl)oxolan-3-yl] methanesulfonate has a molecular weight of 344.38 g/mol, XLogP of 0.74, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S)-4-(methoxymethyl)-2-oxo-5-(phenylmethoxymethyl)oxolan-3-yl] methanesulfonate is sourced from PubChem (CID 11824121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).