methyl (2R,3aS,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-(1,3-dithiolan-2-yl)-8-oxo-2,3,4,5,6,7-hexahydroazulene-3a-carboxylate

C31H38O4S2Si — CID 101368771

About methyl (2R,3aS,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-(1,3-dithiolan-2-yl)-8-oxo-2,3,4,5,6,7-hexahydroazulene-3a-carboxylate

methyl (2R,3aS,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-(1,3-dithiolan-2-yl)-8-oxo-2,3,4,5,6,7-hexahydroazulene-3a-carboxylate (PubChem CID 101368771) has the molecular formula C31H38O4S2Si and a molecular weight of 566.86 g/mol. Its IUPAC name is methyl (2R,3aS,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-(1,3-dithiolan-2-yl)-8-oxo-2,3,4,5,6,7-hexahydroazulene-3a-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,3aS,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-(1,3-dithiolan-2-yl)-8-oxo-2,3,4,5,6,7-hexahydroazulene-3a-carboxylate
• PubChem CID: 101368771
• Molecular Formula: C31H38O4S2Si
• Molecular Weight: 566.86 g/mol
• Exact Mass: 566.20
• IUPAC Name: methyl (2R,3aS,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-(1,3-dithiolan-2-yl)-8-oxo-2,3,4,5,6,7-hexahydroazulene-3a-carboxylate
• SMILES: COC(=O)[C@@]12C[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CCC(=O)C1=C[C@H](C1SCCS1)C2
• InChI: InChI=1S/C31H38O4S2Si/c1-30(2,3)38(24-11-7-5-8-12-24,25-13-9-6-10-14-25)35-23-15-16-27(32)26-19-22(28-36-17-18-37-28)20-31(26,21-23)29(33)34-4/h5-14,19,22-23,28H,15-18,20-21H2,1-4H3/t22-,23-,31-/m0/s1
• InChIKey: ACLWDLJFLVOSLC-BVXAZASISA-N
• XLogP: 5.60
• TPSA: 52.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.86
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3aS,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-(1,3-dithiolan-2-yl)-8-oxo-2,3,4,5,6,7-hexahydroazulene-3a-carboxylate?

The IUPAC name of methyl (2R,3aS,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-(1,3-dithiolan-2-yl)-8-oxo-2,3,4,5,6,7-hexahydroazulene-3a-carboxylate (CID 101368771) is methyl (2R,3aS,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-(1,3-dithiolan-2-yl)-8-oxo-2,3,4,5,6,7-hexahydroazulene-3a-carboxylate.

What is the SMILES notation for methyl (2R,3aS,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-(1,3-dithiolan-2-yl)-8-oxo-2,3,4,5,6,7-hexahydroazulene-3a-carboxylate?

The canonical SMILES for methyl (2R,3aS,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-(1,3-dithiolan-2-yl)-8-oxo-2,3,4,5,6,7-hexahydroazulene-3a-carboxylate is COC(=O)[C@@]12C[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CCC(=O)C1=C[C@H](C1SCCS1)C2.

What is the InChIKey of methyl (2R,3aS,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-(1,3-dithiolan-2-yl)-8-oxo-2,3,4,5,6,7-hexahydroazulene-3a-carboxylate?

The InChIKey is ACLWDLJFLVOSLC-BVXAZASISA-N. The full InChI is InChI=1S/C31H38O4S2Si/c1-30(2,3)38(24-11-7-5-8-12-24,25-13-9-6-10-14-25)35-23-15-16-27(32)26-19-22(28-36-17-18-37-28)20-31(26,21-23)29(33)34-4/h5-14,19,22-23,28H,15-18,20-21H2,1-4H3/t22-,23-,31-/m0/s1.

What are the key properties of methyl (2R,3aS,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-(1,3-dithiolan-2-yl)-8-oxo-2,3,4,5,6,7-hexahydroazulene-3a-carboxylate?

methyl (2R,3aS,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-(1,3-dithiolan-2-yl)-8-oxo-2,3,4,5,6,7-hexahydroazulene-3a-carboxylate has a molecular weight of 566.86 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,3aS,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-(1,3-dithiolan-2-yl)-8-oxo-2,3,4,5,6,7-hexahydroazulene-3a-carboxylate is sourced from PubChem (CID 101368771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).