[(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]oxan-2-yl]methyl acetate

C28H29N3O11S — CID 10793879

About [(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]oxan-2-yl]methyl acetate

[(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]oxan-2-yl]methyl acetate (PubChem CID 10793879) has the molecular formula C28H29N3O11S and a molecular weight of 615.62 g/mol. Its IUPAC name is [(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]oxan-2-yl]methyl acetate
• PubChem CID: 10793879
• Molecular Formula: C28H29N3O11S
• Molecular Weight: 615.62 g/mol
• Exact Mass: 615.15
• IUPAC Name: [(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](/C=N/NS(=O)(=O)c2ccc(C)cc2)[C@H](N2C(=O)c3ccccc3C2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C28H29N3O11S/c1-15-9-11-19(12-10-15)43(37,38)30-29-13-22-24(31-27(35)20-7-5-6-8-21(20)28(31)36)26(41-18(4)34)25(40-17(3)33)23(42-22)14-39-16(2)32/h5-13,22-26,30H,14H2,1-4H3/b29-13+/t22-,23+,24-,25+,26+/m0/s1
• InChIKey: BOSFFGSGROPYEJ-GJJIXWQFSA-N
• XLogP: 1.12
• TPSA: 184.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.62
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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,5S,6R)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]oxan-2-yl]methyl acetate (CID 10793879) is [(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]oxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](/C=N/NS(=O)(=O)c2ccc(C)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,5S,6R)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]oxan-2-yl]methyl acetate?

The InChIKey is BOSFFGSGROPYEJ-GJJIXWQFSA-N. The full InChI is InChI=1S/C28H29N3O11S/c1-15-9-11-19(12-10-15)43(37,38)30-29-13-22-24(31-27(35)20-7-5-6-8-21(20)28(31)36)26(41-18(4)34)25(40-17(3)33)23(42-22)14-39-16(2)32/h5-13,22-26,30H,14H2,1-4H3/b29-13+/t22-,23+,24-,25+,26+/m0/s1.

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

[(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]oxan-2-yl]methyl acetate has a molecular weight of 615.62 g/mol, XLogP of 1.12, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 10793879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).