[(2R,3S,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate

C15H21NO8S — CID 23259725

IUPAC[(2R,3S,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)c2ccc(C)cc2)O[C@H]1O
InChIInChI=1S/C15H21NO8S/c1-8-3-5-10(6-4-8)25(21,22)23-7-11-13(18)14(19)12(15(20)24-11)16-9(2)17/h3-6,11-15,18-20H,7H2,1-2H3,(H,16,17)/t11-,12-,13-,14-,15-/m1/s1
InChIKeyMYOJZLVNVQJDRS-KJWHEZOQSA-N
MW375.40 g/mol
LogP-1.36
Rot. Bonds5

About [(2R,3S,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate

[(2R,3S,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 23259725) has the molecular formula C15H21NO8S and a molecular weight of 375.40 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID23259725
Molecular FormulaC15H21NO8S
Molecular Weight375.40 g/mol
Exact Mass375.10
IUPAC Name[(2R,3S,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)c2ccc(C)cc2)O[C@H]1O
InChIInChI=1S/C15H21NO8S/c1-8-3-5-10(6-4-8)25(21,22)23-7-11-13(18)14(19)12(15(20)24-11)16-9(2)17/h3-6,11-15,18-20H,7H2,1-2H3,(H,16,17)/t11-,12-,13-,14-,15-/m1/s1
InChIKeyMYOJZLVNVQJDRS-KJWHEZOQSA-N
XLogP-1.36
TPSA142.39 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 5-1.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl 4-methylbenzenesulfonate
CID 139683325
(3,4,5-trihydroxyoxolan-2-yl)methyl 4-methylbenzenesulfonate
CID 23207115
[(2R,3S,4R,5S,6S)-3,4,6-trihydroxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171122150
[(2R,3S,4R,5R)-5-acetamido-3,4-dihydroxy-6-prop-2-enoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 10949737
[(2R,3S,4S,5R,6S)-3,4,6-trihydroxy-5-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 155162608
[(2S,3S,4R,5S,6R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171126888
[(2R,3R,4S,5R,6R)-5-benzamido-3,6-dihydroxy-4-methylsulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171122315
[(2S,3S,4R)-4-acetyloxy-5-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
CID 171127022
[(2R,3S,4R,5R,6S)-5-acetamido-4,6-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 92842596
[(2S,3S,4R,5R,6S)-5-acetamido-4,6-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 92842595
[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-6-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 171122552
[(2R,3S,4S,5R)-3,4-dihydroxy-6-methoxy-5-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 154703451

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3S,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate (CID 23259725) is [(2R,3S,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate is CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)c2ccc(C)cc2)O[C@H]1O.
What is the InChIKey of [(2R,3S,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is MYOJZLVNVQJDRS-KJWHEZOQSA-N. The full InChI is InChI=1S/C15H21NO8S/c1-8-3-5-10(6-4-8)25(21,22)23-7-11-13(18)14(19)12(15(20)24-11)16-9(2)17/h3-6,11-15,18-20H,7H2,1-2H3,(H,16,17)/t11-,12-,13-,14-,15-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate?
[(2R,3S,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 375.40 g/mol, XLogP of -1.36, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 23259725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).