[3,4,5-triacetyloxy-6-[1-[(4-propan-2-yloxyphenyl)methyl]benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate

C31H36N2O10S — CID 18884427

About [3,4,5-triacetyloxy-6-[1-[(4-propan-2-yloxyphenyl)methyl]benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate

[3,4,5-triacetyloxy-6-[1-[(4-propan-2-yloxyphenyl)methyl]benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate (PubChem CID 18884427) has the molecular formula C31H36N2O10S and a molecular weight of 628.70 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-[1-[(4-propan-2-yloxyphenyl)methyl]benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [3,4,5-triacetyloxy-6-[1-[(4-propan-2-yloxyphenyl)methyl]benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate
• PubChem CID: 18884427
• Molecular Formula: C31H36N2O10S
• Molecular Weight: 628.70 g/mol
• Exact Mass: 628.21
• IUPAC Name: [3,4,5-triacetyloxy-6-[1-[(4-propan-2-yloxyphenyl)methyl]benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1OC(Sc2nc3ccccc3n2Cc2ccc(OC(C)C)cc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C31H36N2O10S/c1-17(2)39-23-13-11-22(12-14-23)15-33-25-10-8-7-9-24(25)32-31(33)44-30-29(42-21(6)37)28(41-20(5)36)27(40-19(4)35)26(43-30)16-38-18(3)34/h7-14,17,26-30H,15-16H2,1-6H3
• InChIKey: DDPDSDUMBBXCBO-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 141.48 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.70
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,4,5-triacetyloxy-6-[1-[(4-propan-2-yloxyphenyl)methyl]benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate?

The IUPAC name of [3,4,5-triacetyloxy-6-[1-[(4-propan-2-yloxyphenyl)methyl]benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate (CID 18884427) is [3,4,5-triacetyloxy-6-[1-[(4-propan-2-yloxyphenyl)methyl]benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate.

What is the SMILES notation for [3,4,5-triacetyloxy-6-[1-[(4-propan-2-yloxyphenyl)methyl]benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate?

The canonical SMILES for [3,4,5-triacetyloxy-6-[1-[(4-propan-2-yloxyphenyl)methyl]benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate is CC(=O)OCC1OC(Sc2nc3ccccc3n2Cc2ccc(OC(C)C)cc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.

What is the InChIKey of [3,4,5-triacetyloxy-6-[1-[(4-propan-2-yloxyphenyl)methyl]benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate?

The InChIKey is DDPDSDUMBBXCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O10S/c1-17(2)39-23-13-11-22(12-14-23)15-33-25-10-8-7-9-24(25)32-31(33)44-30-29(42-21(6)37)28(41-20(5)36)27(40-19(4)35)26(43-30)16-38-18(3)34/h7-14,17,26-30H,15-16H2,1-6H3.

What are the key properties of [3,4,5-triacetyloxy-6-[1-[(4-propan-2-yloxyphenyl)methyl]benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate?

[3,4,5-triacetyloxy-6-[1-[(4-propan-2-yloxyphenyl)methyl]benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate has a molecular weight of 628.70 g/mol, XLogP of 4.05, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5-triacetyloxy-6-[1-[(4-propan-2-yloxyphenyl)methyl]benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 18884427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).