[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl acetate

C22H26N4O11S — CID 56673087

IUPAC[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2nncc2-c2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C22H26N4O11S/c1-11(27)33-10-18-19(34-12(2)28)20(35-13(3)29)21(36-14(4)30)22(37-18)26-17(9-24-25-26)15-5-7-16(8-6-15)38(23,31)32/h5-9,18-22H,10H2,1-4H3,(H2,23,31,32)/t18-,19+,20+,21-,22-/m1/s1
InChIKeyKYLWRZNUXUAUBH-CDJZJNNCSA-N
MW554.53 g/mol
LogP-0.15
Rot. Bonds8

About [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl acetate (PubChem CID 56673087) has the molecular formula C22H26N4O11S and a molecular weight of 554.53 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl acetate
PubChem CID56673087
Molecular FormulaC22H26N4O11S
Molecular Weight554.53 g/mol
Exact Mass554.13
IUPAC Name[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2nncc2-c2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C22H26N4O11S/c1-11(27)33-10-18-19(34-12(2)28)20(35-13(3)29)21(36-14(4)30)22(37-18)26-17(9-24-25-26)15-5-7-16(8-6-15)38(23,31)32/h5-9,18-22H,10H2,1-4H3,(H2,23,31,32)/t18-,19+,20+,21-,22-/m1/s1
InChIKeyKYLWRZNUXUAUBH-CDJZJNNCSA-N
XLogP-0.15
TPSA205.30 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.53
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl acetate (CID 56673087) is [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2nncc2-c2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl acetate?
The InChIKey is KYLWRZNUXUAUBH-CDJZJNNCSA-N. The full InChI is InChI=1S/C22H26N4O11S/c1-11(27)33-10-18-19(34-12(2)28)20(35-13(3)29)21(36-14(4)30)22(37-18)26-17(9-24-25-26)15-5-7-16(8-6-15)38(23,31)32/h5-9,18-22H,10H2,1-4H3,(H2,23,31,32)/t18-,19+,20+,21-,22-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl acetate has a molecular weight of 554.53 g/mol, XLogP of -0.15, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 56673087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).