[(3R,4R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate;2-(2-methoxyethoxy)acetic acid

C18H29NO11S — CID 91390690

IUPAC[(3R,4R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate;2-(2-methoxyethoxy)acetic acid
SMILESCOCCOCC(=O)O.Cc1ccc(S(=O)(=O)OCC2OC(O)C(N)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C13H19NO7S.C5H10O4/c1-7-2-4-8(5-3-7)22(18,19)20-6-9-11(15)12(16)10(14)13(17)21-9;1-8-2-3-9-4-5(6)7/h2-5,9-13,15-17H,6,14H2,1H3;2-4H2,1H3,(H,6,7)/t9?,10?,11-,12+,13?;/m0./s1
InChIKeyQPMRCSIIAPAMGJ-HLECEYTKSA-N
MW467.49 g/mol
LogP-1.80
Rot. Bonds9

About [(3R,4R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate;2-(2-methoxyethoxy)acetic acid

[(3R,4R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate;2-(2-methoxyethoxy)acetic acid (PubChem CID 91390690) has the molecular formula C18H29NO11S and a molecular weight of 467.49 g/mol. Its IUPAC name is [(3R,4R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate;2-(2-methoxyethoxy)acetic acid.

Molecular Properties

Compound Name[(3R,4R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate;2-(2-methoxyethoxy)acetic acid
PubChem CID91390690
Molecular FormulaC18H29NO11S
Molecular Weight467.49 g/mol
Exact Mass467.15
IUPAC Name[(3R,4R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate;2-(2-methoxyethoxy)acetic acid
SMILESCOCCOCC(=O)O.Cc1ccc(S(=O)(=O)OCC2OC(O)C(N)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C13H19NO7S.C5H10O4/c1-7-2-4-8(5-3-7)22(18,19)20-6-9-11(15)12(16)10(14)13(17)21-9;1-8-2-3-9-4-5(6)7/h2-5,9-13,15-17H,6,14H2,1H3;2-4H2,1H3,(H,6,7)/t9?,10?,11-,12+,13?;/m0./s1
InChIKeyQPMRCSIIAPAMGJ-HLECEYTKSA-N
XLogP-1.80
TPSA195.07 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.49
LogP ≤ 5-1.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(3R,4R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate;2-(2-methoxyethoxy)acetic acid with MolForge

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Launch Full Analysis

Related Compounds

[(2S,3S,4R,5S,6R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171126888
(3,4,5-trihydroxyoxolan-2-yl)methyl 4-methylbenzenesulfonate
CID 23207115
[(2R,3R,4S,5S,6R)-5-amino-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 125029179
[(2R,3S,4S,5R,6S)-3,4,6-trihydroxy-5-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 155162608
[(2R,3S,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 23259725
[(2R,3S,4S,5R)-3,4-dihydroxy-6-methoxy-5-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 154703451
(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)methyl 4-methylbenzenesulfonate
CID 117066252
[(2R,3R,4S,5S,6S)-6-hydroxy-3,4,5-trimethoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171126193
[(2R,3R,4S,5R,6R)-6-hydroxy-3,4,5-tris-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171124669
[(2R,3S,4R,5S,6S)-3,4,6-trihydroxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171122150
[(2R,3S,4R,6R)-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171122517
[(2S,3S,4R)-4-acetyloxy-5-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
CID 171127022

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate;2-(2-methoxyethoxy)acetic acid?
The IUPAC name of [(3R,4R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate;2-(2-methoxyethoxy)acetic acid (CID 91390690) is [(3R,4R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate;2-(2-methoxyethoxy)acetic acid.
What is the SMILES notation for [(3R,4R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate;2-(2-methoxyethoxy)acetic acid?
The canonical SMILES for [(3R,4R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate;2-(2-methoxyethoxy)acetic acid is COCCOCC(=O)O.Cc1ccc(S(=O)(=O)OCC2OC(O)C(N)[C@@H](O)[C@H]2O)cc1.
What is the InChIKey of [(3R,4R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate;2-(2-methoxyethoxy)acetic acid?
The InChIKey is QPMRCSIIAPAMGJ-HLECEYTKSA-N. The full InChI is InChI=1S/C13H19NO7S.C5H10O4/c1-7-2-4-8(5-3-7)22(18,19)20-6-9-11(15)12(16)10(14)13(17)21-9;1-8-2-3-9-4-5(6)7/h2-5,9-13,15-17H,6,14H2,1H3;2-4H2,1H3,(H,6,7)/t9?,10?,11-,12+,13?;/m0./s1.
What are the key properties of [(3R,4R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate;2-(2-methoxyethoxy)acetic acid?
[(3R,4R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate;2-(2-methoxyethoxy)acetic acid has a molecular weight of 467.49 g/mol, XLogP of -1.80, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate;2-(2-methoxyethoxy)acetic acid is sourced from PubChem (CID 91390690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).