[(2R,3R,4S,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[2-(1,3-dioxolan-2-yl)ethyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-yl]methyl acetate

C32H57NO6Si2 — CID 138966021

About [(2R,3R,4S,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[2-(1,3-dioxolan-2-yl)ethyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-yl]methyl acetate

[(2R,3R,4S,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[2-(1,3-dioxolan-2-yl)ethyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-yl]methyl acetate (PubChem CID 138966021) has the molecular formula C32H57NO6Si2 and a molecular weight of 607.98 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[2-(1,3-dioxolan-2-yl)ethyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[2-(1,3-dioxolan-2-yl)ethyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-yl]methyl acetate
• PubChem CID: 138966021
• Molecular Formula: C32H57NO6Si2
• Molecular Weight: 607.98 g/mol
• Exact Mass: 607.37
• IUPAC Name: [(2R,3R,4S,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[2-(1,3-dioxolan-2-yl)ethyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CCC2OCCO2)N1[C@@H](C)c1ccccc1
• InChI: InChI=1S/C32H57NO6Si2/c1-23(25-16-14-13-15-17-25)33-26(18-19-28-35-20-21-36-28)29(38-40(9,10)31(3,4)5)30(27(33)22-37-24(2)34)39-41(11,12)32(6,7)8/h13-17,23,26-30H,18-22H2,1-12H3/t23-,26-,27+,29-,30+/m0/s1
• InChIKey: ZUDFCEFDHXJEQN-VRNMIDSASA-N
• XLogP: 7.30
• TPSA: 66.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.98
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[2-(1,3-dioxolan-2-yl)ethyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[2-(1,3-dioxolan-2-yl)ethyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-yl]methyl acetate (CID 138966021) is [(2R,3R,4S,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[2-(1,3-dioxolan-2-yl)ethyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[2-(1,3-dioxolan-2-yl)ethyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[2-(1,3-dioxolan-2-yl)ethyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-yl]methyl acetate is CC(=O)OC[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CCC2OCCO2)N1[C@@H](C)c1ccccc1.

What is the InChIKey of [(2R,3R,4S,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[2-(1,3-dioxolan-2-yl)ethyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-yl]methyl acetate?

The InChIKey is ZUDFCEFDHXJEQN-VRNMIDSASA-N. The full InChI is InChI=1S/C32H57NO6Si2/c1-23(25-16-14-13-15-17-25)33-26(18-19-28-35-20-21-36-28)29(38-40(9,10)31(3,4)5)30(27(33)22-37-24(2)34)39-41(11,12)32(6,7)8/h13-17,23,26-30H,18-22H2,1-12H3/t23-,26-,27+,29-,30+/m0/s1.

What are the key properties of [(2R,3R,4S,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[2-(1,3-dioxolan-2-yl)ethyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-yl]methyl acetate?

[(2R,3R,4S,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[2-(1,3-dioxolan-2-yl)ethyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-yl]methyl acetate has a molecular weight of 607.98 g/mol, XLogP of 7.30, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[2-(1,3-dioxolan-2-yl)ethyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-yl]methyl acetate is sourced from PubChem (CID 138966021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).