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

C23H26N2O13S — CID 137402586

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

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-imidazol-1-ylsulfonyloxyphenoxy)oxan-2-yl]methyl acetate (PubChem CID 137402586) has the molecular formula C23H26N2O13S and a molecular weight of 570.53 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-imidazol-1-ylsulfonyloxyphenoxy)oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-imidazol-1-ylsulfonyloxyphenoxy)oxan-2-yl]methyl acetate
• PubChem CID: 137402586
• Molecular Formula: C23H26N2O13S
• Molecular Weight: 570.53 g/mol
• Exact Mass: 570.12
• IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-imidazol-1-ylsulfonyloxyphenoxy)oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2ccccc2OS(=O)(=O)n2ccnc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C23H26N2O13S/c1-13(26)32-11-19-20(33-14(2)27)21(34-15(3)28)22(35-16(4)29)23(37-19)36-17-7-5-6-8-18(17)38-39(30,31)25-10-9-24-12-25/h5-10,12,19-23H,11H2,1-4H3/t19-,20+,21+,22-,23-/m1/s1
• InChIKey: QSJHLENDIQTSRV-BMXMUORJSA-N
• XLogP: 0.52
• TPSA: 184.85 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.53
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-imidazol-1-ylsulfonyloxyphenoxy)oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-imidazol-1-ylsulfonyloxyphenoxy)oxan-2-yl]methyl acetate (CID 137402586) is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-imidazol-1-ylsulfonyloxyphenoxy)oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-imidazol-1-ylsulfonyloxyphenoxy)oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-imidazol-1-ylsulfonyloxyphenoxy)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Oc2ccccc2OS(=O)(=O)n2ccnc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-imidazol-1-ylsulfonyloxyphenoxy)oxan-2-yl]methyl acetate?

The InChIKey is QSJHLENDIQTSRV-BMXMUORJSA-N. The full InChI is InChI=1S/C23H26N2O13S/c1-13(26)32-11-19-20(33-14(2)27)21(34-15(3)28)22(35-16(4)29)23(37-19)36-17-7-5-6-8-18(17)38-39(30,31)25-10-9-24-12-25/h5-10,12,19-23H,11H2,1-4H3/t19-,20+,21+,22-,23-/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-imidazol-1-ylsulfonyloxyphenoxy)oxan-2-yl]methyl acetate?

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-imidazol-1-ylsulfonyloxyphenoxy)oxan-2-yl]methyl acetate has a molecular weight of 570.53 g/mol, XLogP of 0.52, 10 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-imidazol-1-ylsulfonyloxyphenoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 137402586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).