[(3R,5S,6R)-6-methoxy-4-oxo-5-(2-phenylmethoxyethyl)oxan-3-yl] 4-methylbenzenesulfonate

C22H26O7S — CID 102416945

IUPAC[(3R,5S,6R)-6-methoxy-4-oxo-5-(2-phenylmethoxyethyl)oxan-3-yl] 4-methylbenzenesulfonate
SMILESCO[C@@H]1OC[C@@H](OS(=O)(=O)c2ccc(C)cc2)C(=O)[C@H]1CCOCc1ccccc1
InChIInChI=1S/C22H26O7S/c1-16-8-10-18(11-9-16)30(24,25)29-20-15-28-22(26-2)19(21(20)23)12-13-27-14-17-6-4-3-5-7-17/h3-11,19-20,22H,12-15H2,1-2H3/t19-,20-,22-/m1/s1
InChIKeyMDGMDLVTDWGOHT-KCZVDYSFSA-N
MW434.51 g/mol
LogP2.86
Rot. Bonds9

About [(3R,5S,6R)-6-methoxy-4-oxo-5-(2-phenylmethoxyethyl)oxan-3-yl] 4-methylbenzenesulfonate

[(3R,5S,6R)-6-methoxy-4-oxo-5-(2-phenylmethoxyethyl)oxan-3-yl] 4-methylbenzenesulfonate (PubChem CID 102416945) has the molecular formula C22H26O7S and a molecular weight of 434.51 g/mol. Its IUPAC name is [(3R,5S,6R)-6-methoxy-4-oxo-5-(2-phenylmethoxyethyl)oxan-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3R,5S,6R)-6-methoxy-4-oxo-5-(2-phenylmethoxyethyl)oxan-3-yl] 4-methylbenzenesulfonate
PubChem CID102416945
Molecular FormulaC22H26O7S
Molecular Weight434.51 g/mol
Exact Mass434.14
IUPAC Name[(3R,5S,6R)-6-methoxy-4-oxo-5-(2-phenylmethoxyethyl)oxan-3-yl] 4-methylbenzenesulfonate
SMILESCO[C@@H]1OC[C@@H](OS(=O)(=O)c2ccc(C)cc2)C(=O)[C@H]1CCOCc1ccccc1
InChIInChI=1S/C22H26O7S/c1-16-8-10-18(11-9-16)30(24,25)29-20-15-28-22(26-2)19(21(20)23)12-13-27-14-17-6-4-3-5-7-17/h3-11,19-20,22H,12-15H2,1-2H3/t19-,20-,22-/m1/s1
InChIKeyMDGMDLVTDWGOHT-KCZVDYSFSA-N
XLogP2.86
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S,6R)-6-methoxy-4-oxo-5-(2-phenylmethoxyethyl)oxan-3-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(3R,5S,6R)-6-methoxy-4-oxo-5-(2-phenylmethoxyethyl)oxan-3-yl] 4-methylbenzenesulfonate (CID 102416945) is [(3R,5S,6R)-6-methoxy-4-oxo-5-(2-phenylmethoxyethyl)oxan-3-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(3R,5S,6R)-6-methoxy-4-oxo-5-(2-phenylmethoxyethyl)oxan-3-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(3R,5S,6R)-6-methoxy-4-oxo-5-(2-phenylmethoxyethyl)oxan-3-yl] 4-methylbenzenesulfonate is CO[C@@H]1OC[C@@H](OS(=O)(=O)c2ccc(C)cc2)C(=O)[C@H]1CCOCc1ccccc1.
What is the InChIKey of [(3R,5S,6R)-6-methoxy-4-oxo-5-(2-phenylmethoxyethyl)oxan-3-yl] 4-methylbenzenesulfonate?
The InChIKey is MDGMDLVTDWGOHT-KCZVDYSFSA-N. The full InChI is InChI=1S/C22H26O7S/c1-16-8-10-18(11-9-16)30(24,25)29-20-15-28-22(26-2)19(21(20)23)12-13-27-14-17-6-4-3-5-7-17/h3-11,19-20,22H,12-15H2,1-2H3/t19-,20-,22-/m1/s1.
What are the key properties of [(3R,5S,6R)-6-methoxy-4-oxo-5-(2-phenylmethoxyethyl)oxan-3-yl] 4-methylbenzenesulfonate?
[(3R,5S,6R)-6-methoxy-4-oxo-5-(2-phenylmethoxyethyl)oxan-3-yl] 4-methylbenzenesulfonate has a molecular weight of 434.51 g/mol, XLogP of 2.86, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,6R)-6-methoxy-4-oxo-5-(2-phenylmethoxyethyl)oxan-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 102416945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).