[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-nitrophenyl)sulfanyloxan-2-yl]methyl acetate

C26H24N2O11S — CID 11734506

About [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-nitrophenyl)sulfanyloxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-nitrophenyl)sulfanyloxan-2-yl]methyl acetate (PubChem CID 11734506) has the molecular formula C26H24N2O11S and a molecular weight of 572.55 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-nitrophenyl)sulfanyloxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-nitrophenyl)sulfanyloxan-2-yl]methyl acetate
• PubChem CID: 11734506
• Molecular Formula: C26H24N2O11S
• Molecular Weight: 572.55 g/mol
• Exact Mass: 572.11
• IUPAC Name: [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-nitrophenyl)sulfanyloxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](Sc2ccc([N+](=O)[O-])cc2)[C@H](N2C(=O)c3ccccc3C2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C26H24N2O11S/c1-13(29)36-12-20-22(37-14(2)30)23(38-15(3)31)21(27-24(32)18-6-4-5-7-19(18)25(27)33)26(39-20)40-17-10-8-16(9-11-17)28(34)35/h4-11,20-23,26H,12H2,1-3H3/t20-,21-,22-,23-,26+/m1/s1
• InChIKey: WOYMIVURHONWSV-HDXRJONQSA-N
• XLogP: 2.50
• TPSA: 168.65 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.55
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-nitrophenyl)sulfanyloxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-nitrophenyl)sulfanyloxan-2-yl]methyl acetate (CID 11734506) is [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-nitrophenyl)sulfanyloxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-nitrophenyl)sulfanyloxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-nitrophenyl)sulfanyloxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Sc2ccc([N+](=O)[O-])cc2)[C@H](N2C(=O)c3ccccc3C2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-nitrophenyl)sulfanyloxan-2-yl]methyl acetate?

The InChIKey is WOYMIVURHONWSV-HDXRJONQSA-N. The full InChI is InChI=1S/C26H24N2O11S/c1-13(29)36-12-20-22(37-14(2)30)23(38-15(3)31)21(27-24(32)18-6-4-5-7-19(18)25(27)33)26(39-20)40-17-10-8-16(9-11-17)28(34)35/h4-11,20-23,26H,12H2,1-3H3/t20-,21-,22-,23-,26+/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-nitrophenyl)sulfanyloxan-2-yl]methyl acetate?

[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-nitrophenyl)sulfanyloxan-2-yl]methyl acetate has a molecular weight of 572.55 g/mol, XLogP of 2.50, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-nitrophenyl)sulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 11734506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).