[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-naphthalen-2-ylsulfonyloxan-2-yl]methyl acetate

C24H26O11S — CID 122389490

About [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-naphthalen-2-ylsulfonyloxan-2-yl]methyl acetate

[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-naphthalen-2-ylsulfonyloxan-2-yl]methyl acetate (PubChem CID 122389490) has the molecular formula C24H26O11S and a molecular weight of 522.53 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-naphthalen-2-ylsulfonyloxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-naphthalen-2-ylsulfonyloxan-2-yl]methyl acetate
• PubChem CID: 122389490
• Molecular Formula: C24H26O11S
• Molecular Weight: 522.53 g/mol
• Exact Mass: 522.12
• IUPAC Name: [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-naphthalen-2-ylsulfonyloxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@H](S(=O)(=O)c2ccc3ccccc3c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C24H26O11S/c1-13(25)31-12-20-21(32-14(2)26)22(33-15(3)27)23(34-16(4)28)24(35-20)36(29,30)19-10-9-17-7-5-6-8-18(17)11-19/h5-11,20-24H,12H2,1-4H3/t20-,21-,22+,23+,24-/m1/s1
• InChIKey: HMKJAIPAWLWGEV-URYYLNOGSA-N
• XLogP: 1.70
• TPSA: 148.57 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.53
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-naphthalen-2-ylsulfonyloxan-2-yl]methyl acetate (CID 122389490) is [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-naphthalen-2-ylsulfonyloxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-naphthalen-2-ylsulfonyloxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](S(=O)(=O)c2ccc3ccccc3c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-naphthalen-2-ylsulfonyloxan-2-yl]methyl acetate?

The InChIKey is HMKJAIPAWLWGEV-URYYLNOGSA-N. The full InChI is InChI=1S/C24H26O11S/c1-13(25)31-12-20-21(32-14(2)26)22(33-15(3)27)23(34-16(4)28)24(35-20)36(29,30)19-10-9-17-7-5-6-8-18(17)11-19/h5-11,20-24H,12H2,1-4H3/t20-,21-,22+,23+,24-/m1/s1.

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

[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-naphthalen-2-ylsulfonyloxan-2-yl]methyl acetate has a molecular weight of 522.53 g/mol, XLogP of 1.70, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-naphthalen-2-ylsulfonyloxan-2-yl]methyl acetate is sourced from PubChem (CID 122389490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).