[(2R)-1-[(4S,5S)-2,2-dimethyl-5-[3-[2-(4-methylphenyl)sulfonylethoxy]-3-oxopropyl]-1,3-dioxolan-4-yl]propan-2-yl] (E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate

C32H52O9SSi — CID 10865165

About [(2R)-1-[(4S,5S)-2,2-dimethyl-5-[3-[2-(4-methylphenyl)sulfonylethoxy]-3-oxopropyl]-1,3-dioxolan-4-yl]propan-2-yl] (E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate

[(2R)-1-[(4S,5S)-2,2-dimethyl-5-[3-[2-(4-methylphenyl)sulfonylethoxy]-3-oxopropyl]-1,3-dioxolan-4-yl]propan-2-yl] (E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate (PubChem CID 10865165) has the molecular formula C32H52O9SSi and a molecular weight of 640.91 g/mol. Its IUPAC name is [(2R)-1-[(4S,5S)-2,2-dimethyl-5-[3-[2-(4-methylphenyl)sulfonylethoxy]-3-oxopropyl]-1,3-dioxolan-4-yl]propan-2-yl] (E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate.

Molecular Properties

• Compound Name: [(2R)-1-[(4S,5S)-2,2-dimethyl-5-[3-[2-(4-methylphenyl)sulfonylethoxy]-3-oxopropyl]-1,3-dioxolan-4-yl]propan-2-yl] (E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate
• PubChem CID: 10865165
• Molecular Formula: C32H52O9SSi
• Molecular Weight: 640.91 g/mol
• Exact Mass: 640.31
• IUPAC Name: [(2R)-1-[(4S,5S)-2,2-dimethyl-5-[3-[2-(4-methylphenyl)sulfonylethoxy]-3-oxopropyl]-1,3-dioxolan-4-yl]propan-2-yl] (E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate
• SMILES: Cc1ccc(S(=O)(=O)CCOC(=O)CC[C@@H]2OC(C)(C)O[C@H]2C[C@@H](C)OC(=O)/C=C/C[C@@H](C)O[Si](C)(C)C(C)(C)C)cc1
• InChI: InChI=1S/C32H52O9SSi/c1-23-14-16-26(17-15-23)42(35,36)21-20-37-29(33)19-18-27-28(40-32(7,8)39-27)22-25(3)38-30(34)13-11-12-24(2)41-43(9,10)31(4,5)6/h11,13-17,24-25,27-28H,12,18-22H2,1-10H3/b13-11+/t24-,25-,27+,28+/m1/s1
• InChIKey: WBQGQVOHYURHGD-VDOZSZLGSA-N
• XLogP: 6.29
• TPSA: 114.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.91
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(4S,5S)-2,2-dimethyl-5-[3-[2-(4-methylphenyl)sulfonylethoxy]-3-oxopropyl]-1,3-dioxolan-4-yl]propan-2-yl] (E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate?

The IUPAC name of [(2R)-1-[(4S,5S)-2,2-dimethyl-5-[3-[2-(4-methylphenyl)sulfonylethoxy]-3-oxopropyl]-1,3-dioxolan-4-yl]propan-2-yl] (E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate (CID 10865165) is [(2R)-1-[(4S,5S)-2,2-dimethyl-5-[3-[2-(4-methylphenyl)sulfonylethoxy]-3-oxopropyl]-1,3-dioxolan-4-yl]propan-2-yl] (E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate.

What is the SMILES notation for [(2R)-1-[(4S,5S)-2,2-dimethyl-5-[3-[2-(4-methylphenyl)sulfonylethoxy]-3-oxopropyl]-1,3-dioxolan-4-yl]propan-2-yl] (E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate?

The canonical SMILES for [(2R)-1-[(4S,5S)-2,2-dimethyl-5-[3-[2-(4-methylphenyl)sulfonylethoxy]-3-oxopropyl]-1,3-dioxolan-4-yl]propan-2-yl] (E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate is Cc1ccc(S(=O)(=O)CCOC(=O)CC[C@@H]2OC(C)(C)O[C@H]2C[C@@H](C)OC(=O)/C=C/C[C@@H](C)O[Si](C)(C)C(C)(C)C)cc1.

What is the InChIKey of [(2R)-1-[(4S,5S)-2,2-dimethyl-5-[3-[2-(4-methylphenyl)sulfonylethoxy]-3-oxopropyl]-1,3-dioxolan-4-yl]propan-2-yl] (E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate?

The InChIKey is WBQGQVOHYURHGD-VDOZSZLGSA-N. The full InChI is InChI=1S/C32H52O9SSi/c1-23-14-16-26(17-15-23)42(35,36)21-20-37-29(33)19-18-27-28(40-32(7,8)39-27)22-25(3)38-30(34)13-11-12-24(2)41-43(9,10)31(4,5)6/h11,13-17,24-25,27-28H,12,18-22H2,1-10H3/b13-11+/t24-,25-,27+,28+/m1/s1.

What are the key properties of [(2R)-1-[(4S,5S)-2,2-dimethyl-5-[3-[2-(4-methylphenyl)sulfonylethoxy]-3-oxopropyl]-1,3-dioxolan-4-yl]propan-2-yl] (E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate?

[(2R)-1-[(4S,5S)-2,2-dimethyl-5-[3-[2-(4-methylphenyl)sulfonylethoxy]-3-oxopropyl]-1,3-dioxolan-4-yl]propan-2-yl] (E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate has a molecular weight of 640.91 g/mol, XLogP of 6.29, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(4S,5S)-2,2-dimethyl-5-[3-[2-(4-methylphenyl)sulfonylethoxy]-3-oxopropyl]-1,3-dioxolan-4-yl]propan-2-yl] (E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate is sourced from PubChem (CID 10865165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).