methyl (2S,4R,5R,6R)-6-[(1R)-2-(4-methylphenyl)sulfonyloxy-1-phenylmethoxyethyl]-4,5-bis(phenylmethoxy)oxane-2-carboxylate

C37H40O9S — CID 14487145

IUPACmethyl (2S,4R,5R,6R)-6-[(1R)-2-(4-methylphenyl)sulfonyloxy-1-phenylmethoxyethyl]-4,5-bis(phenylmethoxy)oxane-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]([C@@H](COS(=O)(=O)c2ccc(C)cc2)OCc2ccccc2)O1
InChIInChI=1S/C37H40O9S/c1-27-18-20-31(21-19-27)47(39,40)45-26-34(43-24-29-14-8-4-9-15-29)36-35(44-25-30-16-10-5-11-17-30)32(22-33(46-36)37(38)41-2)42-23-28-12-6-3-7-13-28/h3-21,32-36H,22-26H2,1-2H3/t32-,33+,34-,35-,36-/m1/s1
InChIKeyLHYYHBOXSHSTOS-MWAROKLZSA-N
MW660.79 g/mol
LogP5.79
Rot. Bonds15

About methyl (2S,4R,5R,6R)-6-[(1R)-2-(4-methylphenyl)sulfonyloxy-1-phenylmethoxyethyl]-4,5-bis(phenylmethoxy)oxane-2-carboxylate

methyl (2S,4R,5R,6R)-6-[(1R)-2-(4-methylphenyl)sulfonyloxy-1-phenylmethoxyethyl]-4,5-bis(phenylmethoxy)oxane-2-carboxylate (PubChem CID 14487145) has the molecular formula C37H40O9S and a molecular weight of 660.79 g/mol. Its IUPAC name is methyl (2S,4R,5R,6R)-6-[(1R)-2-(4-methylphenyl)sulfonyloxy-1-phenylmethoxyethyl]-4,5-bis(phenylmethoxy)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R,5R,6R)-6-[(1R)-2-(4-methylphenyl)sulfonyloxy-1-phenylmethoxyethyl]-4,5-bis(phenylmethoxy)oxane-2-carboxylate
PubChem CID14487145
Molecular FormulaC37H40O9S
Molecular Weight660.79 g/mol
Exact Mass660.24
IUPAC Namemethyl (2S,4R,5R,6R)-6-[(1R)-2-(4-methylphenyl)sulfonyloxy-1-phenylmethoxyethyl]-4,5-bis(phenylmethoxy)oxane-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]([C@@H](COS(=O)(=O)c2ccc(C)cc2)OCc2ccccc2)O1
InChIInChI=1S/C37H40O9S/c1-27-18-20-31(21-19-27)47(39,40)45-26-34(43-24-29-14-8-4-9-15-29)36-35(44-25-30-16-10-5-11-17-30)32(22-33(46-36)37(38)41-2)42-23-28-12-6-3-7-13-28/h3-21,32-36H,22-26H2,1-2H3/t32-,33+,34-,35-,36-/m1/s1
InChIKeyLHYYHBOXSHSTOS-MWAROKLZSA-N
XLogP5.79
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.79
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 methyl (2S,4R,5R,6R)-6-[(1R)-2-(4-methylphenyl)sulfonyloxy-1-phenylmethoxyethyl]-4,5-bis(phenylmethoxy)oxane-2-carboxylate?
The IUPAC name of methyl (2S,4R,5R,6R)-6-[(1R)-2-(4-methylphenyl)sulfonyloxy-1-phenylmethoxyethyl]-4,5-bis(phenylmethoxy)oxane-2-carboxylate (CID 14487145) is methyl (2S,4R,5R,6R)-6-[(1R)-2-(4-methylphenyl)sulfonyloxy-1-phenylmethoxyethyl]-4,5-bis(phenylmethoxy)oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,4R,5R,6R)-6-[(1R)-2-(4-methylphenyl)sulfonyloxy-1-phenylmethoxyethyl]-4,5-bis(phenylmethoxy)oxane-2-carboxylate?
The canonical SMILES for methyl (2S,4R,5R,6R)-6-[(1R)-2-(4-methylphenyl)sulfonyloxy-1-phenylmethoxyethyl]-4,5-bis(phenylmethoxy)oxane-2-carboxylate is COC(=O)[C@@H]1C[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]([C@@H](COS(=O)(=O)c2ccc(C)cc2)OCc2ccccc2)O1.
What is the InChIKey of methyl (2S,4R,5R,6R)-6-[(1R)-2-(4-methylphenyl)sulfonyloxy-1-phenylmethoxyethyl]-4,5-bis(phenylmethoxy)oxane-2-carboxylate?
The InChIKey is LHYYHBOXSHSTOS-MWAROKLZSA-N. The full InChI is InChI=1S/C37H40O9S/c1-27-18-20-31(21-19-27)47(39,40)45-26-34(43-24-29-14-8-4-9-15-29)36-35(44-25-30-16-10-5-11-17-30)32(22-33(46-36)37(38)41-2)42-23-28-12-6-3-7-13-28/h3-21,32-36H,22-26H2,1-2H3/t32-,33+,34-,35-,36-/m1/s1.
What are the key properties of methyl (2S,4R,5R,6R)-6-[(1R)-2-(4-methylphenyl)sulfonyloxy-1-phenylmethoxyethyl]-4,5-bis(phenylmethoxy)oxane-2-carboxylate?
methyl (2S,4R,5R,6R)-6-[(1R)-2-(4-methylphenyl)sulfonyloxy-1-phenylmethoxyethyl]-4,5-bis(phenylmethoxy)oxane-2-carboxylate has a molecular weight of 660.79 g/mol, XLogP of 5.79, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R,5R,6R)-6-[(1R)-2-(4-methylphenyl)sulfonyloxy-1-phenylmethoxyethyl]-4,5-bis(phenylmethoxy)oxane-2-carboxylate is sourced from PubChem (CID 14487145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).