[(3S,4S,6S)-5-acetamido-4-hydroxy-6-(4-methoxyphenoxy)-3-methyloxan-2-yl]methyl methanesulfonate

C17H25NO8S — CID 122493868

IUPAC[(3S,4S,6S)-5-acetamido-4-hydroxy-6-(4-methoxyphenoxy)-3-methyloxan-2-yl]methyl methanesulfonate
SMILESCOc1ccc(O[C@@H]2OC(COS(C)(=O)=O)[C@@H](C)[C@H](O)C2NC(C)=O)cc1
InChIInChI=1S/C17H25NO8S/c1-10-14(9-24-27(4,21)22)26-17(15(16(10)20)18-11(2)19)25-13-7-5-12(23-3)6-8-13/h5-8,10,14-17,20H,9H2,1-4H3,(H,18,19)/t10-,14?,15?,16+,17-/m1/s1
InChIKeyLDJZCABRGNQWLP-XGLQMQBXSA-N
MW403.45 g/mol
LogP0.28
Rot. Bonds7

About [(3S,4S,6S)-5-acetamido-4-hydroxy-6-(4-methoxyphenoxy)-3-methyloxan-2-yl]methyl methanesulfonate

[(3S,4S,6S)-5-acetamido-4-hydroxy-6-(4-methoxyphenoxy)-3-methyloxan-2-yl]methyl methanesulfonate (PubChem CID 122493868) has the molecular formula C17H25NO8S and a molecular weight of 403.45 g/mol. Its IUPAC name is [(3S,4S,6S)-5-acetamido-4-hydroxy-6-(4-methoxyphenoxy)-3-methyloxan-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(3S,4S,6S)-5-acetamido-4-hydroxy-6-(4-methoxyphenoxy)-3-methyloxan-2-yl]methyl methanesulfonate
PubChem CID122493868
Molecular FormulaC17H25NO8S
Molecular Weight403.45 g/mol
Exact Mass403.13
IUPAC Name[(3S,4S,6S)-5-acetamido-4-hydroxy-6-(4-methoxyphenoxy)-3-methyloxan-2-yl]methyl methanesulfonate
SMILESCOc1ccc(O[C@@H]2OC(COS(C)(=O)=O)[C@@H](C)[C@H](O)C2NC(C)=O)cc1
InChIInChI=1S/C17H25NO8S/c1-10-14(9-24-27(4,21)22)26-17(15(16(10)20)18-11(2)19)25-13-7-5-12(23-3)6-8-13/h5-8,10,14-17,20H,9H2,1-4H3,(H,18,19)/t10-,14?,15?,16+,17-/m1/s1
InChIKeyLDJZCABRGNQWLP-XGLQMQBXSA-N
XLogP0.28
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 [(3S,4S,6S)-5-acetamido-4-hydroxy-6-(4-methoxyphenoxy)-3-methyloxan-2-yl]methyl methanesulfonate?
The IUPAC name of [(3S,4S,6S)-5-acetamido-4-hydroxy-6-(4-methoxyphenoxy)-3-methyloxan-2-yl]methyl methanesulfonate (CID 122493868) is [(3S,4S,6S)-5-acetamido-4-hydroxy-6-(4-methoxyphenoxy)-3-methyloxan-2-yl]methyl methanesulfonate.
What is the SMILES notation for [(3S,4S,6S)-5-acetamido-4-hydroxy-6-(4-methoxyphenoxy)-3-methyloxan-2-yl]methyl methanesulfonate?
The canonical SMILES for [(3S,4S,6S)-5-acetamido-4-hydroxy-6-(4-methoxyphenoxy)-3-methyloxan-2-yl]methyl methanesulfonate is COc1ccc(O[C@@H]2OC(COS(C)(=O)=O)[C@@H](C)[C@H](O)C2NC(C)=O)cc1.
What is the InChIKey of [(3S,4S,6S)-5-acetamido-4-hydroxy-6-(4-methoxyphenoxy)-3-methyloxan-2-yl]methyl methanesulfonate?
The InChIKey is LDJZCABRGNQWLP-XGLQMQBXSA-N. The full InChI is InChI=1S/C17H25NO8S/c1-10-14(9-24-27(4,21)22)26-17(15(16(10)20)18-11(2)19)25-13-7-5-12(23-3)6-8-13/h5-8,10,14-17,20H,9H2,1-4H3,(H,18,19)/t10-,14?,15?,16+,17-/m1/s1.
What are the key properties of [(3S,4S,6S)-5-acetamido-4-hydroxy-6-(4-methoxyphenoxy)-3-methyloxan-2-yl]methyl methanesulfonate?
[(3S,4S,6S)-5-acetamido-4-hydroxy-6-(4-methoxyphenoxy)-3-methyloxan-2-yl]methyl methanesulfonate has a molecular weight of 403.45 g/mol, XLogP of 0.28, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,6S)-5-acetamido-4-hydroxy-6-(4-methoxyphenoxy)-3-methyloxan-2-yl]methyl methanesulfonate is sourced from PubChem (CID 122493868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).