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

C26H25NO9S — CID 18393358

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

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-phenylsulfanyloxan-2-yl]methyl acetate (PubChem CID 18393358) has the molecular formula C26H25NO9S and a molecular weight of 527.55 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-phenylsulfanyloxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-phenylsulfanyloxan-2-yl]methyl acetate
• PubChem CID: 18393358
• Molecular Formula: C26H25NO9S
• Molecular Weight: 527.55 g/mol
• Exact Mass: 527.13
• IUPAC Name: [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-phenylsulfanyloxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1OC(Sc2ccccc2)[C@H](N2C(=O)c3ccccc3C2=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C26H25NO9S/c1-14(28)33-13-20-22(34-15(2)29)23(35-16(3)30)21(26(36-20)37-17-9-5-4-6-10-17)27-24(31)18-11-7-8-12-19(18)25(27)32/h4-12,20-23,26H,13H2,1-3H3/t20-,21-,22+,23-,26?/m1/s1
• InChIKey: FEYKFHMOACOSBF-ZSSUIUKVSA-N
• XLogP: 2.59
• TPSA: 125.51 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.55
LogP ≤ 5	2.59
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,3R,4R,5R)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-phenylsulfanyloxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-phenylsulfanyloxan-2-yl]methyl acetate (CID 18393358) is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-phenylsulfanyloxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-phenylsulfanyloxan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(Sc2ccccc2)[C@H](N2C(=O)c3ccccc3C2=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

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

The InChIKey is FEYKFHMOACOSBF-ZSSUIUKVSA-N. The full InChI is InChI=1S/C26H25NO9S/c1-14(28)33-13-20-22(34-15(2)29)23(35-16(3)30)21(26(36-20)37-17-9-5-4-6-10-17)27-24(31)18-11-7-8-12-19(18)25(27)32/h4-12,20-23,26H,13H2,1-3H3/t20-,21-,22+,23-,26?/m1/s1.

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

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-phenylsulfanyloxan-2-yl]methyl acetate has a molecular weight of 527.55 g/mol, XLogP of 2.59, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-phenylsulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 18393358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).