[3-acetyloxy-5-benzoyloxy-4-[diethyl(propan-2-yl)silyl]oxy-6-ethylsulfanyloxan-2-yl]methyl benzoate

C31H42O8SSi — CID 72749522

About [3-acetyloxy-5-benzoyloxy-4-[diethyl(propan-2-yl)silyl]oxy-6-ethylsulfanyloxan-2-yl]methyl benzoate

[3-acetyloxy-5-benzoyloxy-4-[diethyl(propan-2-yl)silyl]oxy-6-ethylsulfanyloxan-2-yl]methyl benzoate (PubChem CID 72749522) has the molecular formula C31H42O8SSi and a molecular weight of 602.82 g/mol. Its IUPAC name is [3-acetyloxy-5-benzoyloxy-4-[diethyl(propan-2-yl)silyl]oxy-6-ethylsulfanyloxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [3-acetyloxy-5-benzoyloxy-4-[diethyl(propan-2-yl)silyl]oxy-6-ethylsulfanyloxan-2-yl]methyl benzoate
• PubChem CID: 72749522
• Molecular Formula: C31H42O8SSi
• Molecular Weight: 602.82 g/mol
• Exact Mass: 602.24
• IUPAC Name: [3-acetyloxy-5-benzoyloxy-4-[diethyl(propan-2-yl)silyl]oxy-6-ethylsulfanyloxan-2-yl]methyl benzoate
• SMILES: CCSC1OC(COC(=O)c2ccccc2)C(OC(C)=O)C(O[Si](CC)(CC)C(C)C)C1OC(=O)c1ccccc1
• InChI: InChI=1S/C31H42O8SSi/c1-7-40-31-28(38-30(34)24-18-14-11-15-19-24)27(39-41(8-2,9-3)21(4)5)26(36-22(6)32)25(37-31)20-35-29(33)23-16-12-10-13-17-23/h10-19,21,25-28,31H,7-9,20H2,1-6H3
• InChIKey: JXPZSUYLJRIBBC-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 97.36 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.82
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-5-benzoyloxy-4-[diethyl(propan-2-yl)silyl]oxy-6-ethylsulfanyloxan-2-yl]methyl benzoate?

The IUPAC name of [3-acetyloxy-5-benzoyloxy-4-[diethyl(propan-2-yl)silyl]oxy-6-ethylsulfanyloxan-2-yl]methyl benzoate (CID 72749522) is [3-acetyloxy-5-benzoyloxy-4-[diethyl(propan-2-yl)silyl]oxy-6-ethylsulfanyloxan-2-yl]methyl benzoate.

What is the SMILES notation for [3-acetyloxy-5-benzoyloxy-4-[diethyl(propan-2-yl)silyl]oxy-6-ethylsulfanyloxan-2-yl]methyl benzoate?

The canonical SMILES for [3-acetyloxy-5-benzoyloxy-4-[diethyl(propan-2-yl)silyl]oxy-6-ethylsulfanyloxan-2-yl]methyl benzoate is CCSC1OC(COC(=O)c2ccccc2)C(OC(C)=O)C(O[Si](CC)(CC)C(C)C)C1OC(=O)c1ccccc1.

What is the InChIKey of [3-acetyloxy-5-benzoyloxy-4-[diethyl(propan-2-yl)silyl]oxy-6-ethylsulfanyloxan-2-yl]methyl benzoate?

The InChIKey is JXPZSUYLJRIBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42O8SSi/c1-7-40-31-28(38-30(34)24-18-14-11-15-19-24)27(39-41(8-2,9-3)21(4)5)26(36-22(6)32)25(37-31)20-35-29(33)23-16-12-10-13-17-23/h10-19,21,25-28,31H,7-9,20H2,1-6H3.

What are the key properties of [3-acetyloxy-5-benzoyloxy-4-[diethyl(propan-2-yl)silyl]oxy-6-ethylsulfanyloxan-2-yl]methyl benzoate?

[3-acetyloxy-5-benzoyloxy-4-[diethyl(propan-2-yl)silyl]oxy-6-ethylsulfanyloxan-2-yl]methyl benzoate has a molecular weight of 602.82 g/mol, XLogP of 6.26, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-acetyloxy-5-benzoyloxy-4-[diethyl(propan-2-yl)silyl]oxy-6-ethylsulfanyloxan-2-yl]methyl benzoate is sourced from PubChem (CID 72749522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).