3-[2-[(2S)-1-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]-1-[2-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithian-2-yl]propan-1-one

C47H74O8S2Si2 — CID 11158804

About 3-[2-[(2S)-1-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]-1-[2-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithian-2-yl]propan-1-one

3-[2-[(2S)-1-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]-1-[2-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithian-2-yl]propan-1-one (PubChem CID 11158804) has the molecular formula C47H74O8S2Si2 and a molecular weight of 887.41 g/mol. Its IUPAC name is 3-[2-[(2S)-1-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]-1-[2-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithian-2-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-[2-[(2S)-1-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]-1-[2-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithian-2-yl]propan-1-one
• PubChem CID: 11158804
• Molecular Formula: C47H74O8S2Si2
• Molecular Weight: 887.41 g/mol
• Exact Mass: 886.44
• IUPAC Name: 3-[2-[(2S)-1-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]-1-[2-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithian-2-yl]propan-1-one
• SMILES: C[C@@H](C[C@@H]1O[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C)C1(CCC(=O)C2(CC[C@H]3COC(C)(C)O3)SCCCS2)OCCO1
• InChI: InChI=1S/C47H74O8S2Si2/c1-35(46(49-27-28-50-46)25-24-42(48)47(56-29-18-30-57-47)26-23-36-33-51-45(8,9)54-36)31-40-41(55-58(10,11)43(2,3)4)32-37(53-40)34-52-59(44(5,6)7,38-19-14-12-15-20-38)39-21-16-13-17-22-39/h12-17,19-22,35-37,40-41H,18,23-34H2,1-11H3/t35-,36-,37+,40-,41-/m0/s1
• InChIKey: UDFWXQFRGJTYDG-HJMOTXFMSA-N
• XLogP: 9.73
• TPSA: 81.68 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.41
LogP ≤ 5	9.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2S)-1-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]-1-[2-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithian-2-yl]propan-1-one?

The IUPAC name of 3-[2-[(2S)-1-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]-1-[2-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithian-2-yl]propan-1-one (CID 11158804) is 3-[2-[(2S)-1-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]-1-[2-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithian-2-yl]propan-1-one.

What is the SMILES notation for 3-[2-[(2S)-1-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]-1-[2-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithian-2-yl]propan-1-one?

The canonical SMILES for 3-[2-[(2S)-1-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]-1-[2-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithian-2-yl]propan-1-one is C[C@@H](C[C@@H]1O[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C)C1(CCC(=O)C2(CC[C@H]3COC(C)(C)O3)SCCCS2)OCCO1.

What is the InChIKey of 3-[2-[(2S)-1-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]-1-[2-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithian-2-yl]propan-1-one?

The InChIKey is UDFWXQFRGJTYDG-HJMOTXFMSA-N. The full InChI is InChI=1S/C47H74O8S2Si2/c1-35(46(49-27-28-50-46)25-24-42(48)47(56-29-18-30-57-47)26-23-36-33-51-45(8,9)54-36)31-40-41(55-58(10,11)43(2,3)4)32-37(53-40)34-52-59(44(5,6)7,38-19-14-12-15-20-38)39-21-16-13-17-22-39/h12-17,19-22,35-37,40-41H,18,23-34H2,1-11H3/t35-,36-,37+,40-,41-/m0/s1.

What are the key properties of 3-[2-[(2S)-1-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]-1-[2-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithian-2-yl]propan-1-one?

3-[2-[(2S)-1-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]-1-[2-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithian-2-yl]propan-1-one has a molecular weight of 887.41 g/mol, XLogP of 9.73, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(2S)-1-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]-1-[2-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithian-2-yl]propan-1-one is sourced from PubChem (CID 11158804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).