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

C21H20N2O9 — CID 101269036

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

[(2R,3S,4R,5S)-3,4-diacetyloxy-6-cyano-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate (PubChem CID 101269036) has the molecular formula C21H20N2O9 and a molecular weight of 444.40 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-3,4-diacetyloxy-6-cyano-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5S)-3,4-diacetyloxy-6-cyano-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
• PubChem CID: 101269036
• Molecular Formula: C21H20N2O9
• Molecular Weight: 444.40 g/mol
• Exact Mass: 444.12
• IUPAC Name: [(2R,3S,4R,5S)-3,4-diacetyloxy-6-cyano-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1OC(C#N)[C@H](N2C(=O)c3ccccc3C2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C21H20N2O9/c1-10(24)29-9-16-18(30-11(2)25)19(31-12(3)26)17(15(8-22)32-16)23-20(27)13-6-4-5-7-14(13)21(23)28/h4-7,15-19H,9H2,1-3H3/t15?,16-,17+,18-,19-/m1/s1
• InChIKey: SJGFSLQHMXLNCL-BMSWRWNDSA-N
• XLogP: 0.37
• TPSA: 149.30 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.40
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3S,4R,5S)-3,4-diacetyloxy-6-cyano-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate (CID 101269036) is [(2R,3S,4R,5S)-3,4-diacetyloxy-6-cyano-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate.

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

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

The InChIKey is SJGFSLQHMXLNCL-BMSWRWNDSA-N. The full InChI is InChI=1S/C21H20N2O9/c1-10(24)29-9-16-18(30-11(2)25)19(31-12(3)26)17(15(8-22)32-16)23-20(27)13-6-4-5-7-14(13)21(23)28/h4-7,15-19H,9H2,1-3H3/t15?,16-,17+,18-,19-/m1/s1.

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

[(2R,3S,4R,5S)-3,4-diacetyloxy-6-cyano-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate has a molecular weight of 444.40 g/mol, XLogP of 0.37, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5S)-3,4-diacetyloxy-6-cyano-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 101269036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).