(1R,2S,3R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(1,3-dioxolan-2-yl)-1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]pentan-3-ol

C30H55NO5Si2 — CID 138966020

About (1R,2S,3R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(1,3-dioxolan-2-yl)-1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]pentan-3-ol

(1R,2S,3R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(1,3-dioxolan-2-yl)-1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]pentan-3-ol (PubChem CID 138966020) has the molecular formula C30H55NO5Si2 and a molecular weight of 565.94 g/mol. Its IUPAC name is (1R,2S,3R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(1,3-dioxolan-2-yl)-1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]pentan-3-ol.

Molecular Properties

• Compound Name: (1R,2S,3R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(1,3-dioxolan-2-yl)-1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]pentan-3-ol
• PubChem CID: 138966020
• Molecular Formula: C30H55NO5Si2
• Molecular Weight: 565.94 g/mol
• Exact Mass: 565.36
• IUPAC Name: (1R,2S,3R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(1,3-dioxolan-2-yl)-1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]pentan-3-ol
• SMILES: C[C@H](c1ccccc1)N1C[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](O)CCC1OCCO1
• InChI: InChI=1S/C30H55NO5Si2/c1-22(23-15-13-12-14-16-23)31-21-24(31)27(35-37(8,9)29(2,3)4)28(36-38(10,11)30(5,6)7)25(32)17-18-26-33-19-20-34-26/h12-16,22,24-28,32H,17-21H2,1-11H3/t22-,24+,25-,27-,28+,31?/m1/s1
• InChIKey: QTLHSHDVXJLYNH-PZKCAGMKSA-N
• XLogP: 6.73
• TPSA: 60.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.94
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(1,3-dioxolan-2-yl)-1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]pentan-3-ol?

The IUPAC name of (1R,2S,3R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(1,3-dioxolan-2-yl)-1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]pentan-3-ol (CID 138966020) is (1R,2S,3R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(1,3-dioxolan-2-yl)-1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]pentan-3-ol.

What is the SMILES notation for (1R,2S,3R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(1,3-dioxolan-2-yl)-1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]pentan-3-ol?

The canonical SMILES for (1R,2S,3R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(1,3-dioxolan-2-yl)-1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]pentan-3-ol is C[C@H](c1ccccc1)N1C[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](O)CCC1OCCO1.

What is the InChIKey of (1R,2S,3R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(1,3-dioxolan-2-yl)-1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]pentan-3-ol?

The InChIKey is QTLHSHDVXJLYNH-PZKCAGMKSA-N. The full InChI is InChI=1S/C30H55NO5Si2/c1-22(23-15-13-12-14-16-23)31-21-24(31)27(35-37(8,9)29(2,3)4)28(36-38(10,11)30(5,6)7)25(32)17-18-26-33-19-20-34-26/h12-16,22,24-28,32H,17-21H2,1-11H3/t22-,24+,25-,27-,28+,31?/m1/s1.

What are the key properties of (1R,2S,3R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(1,3-dioxolan-2-yl)-1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]pentan-3-ol?

(1R,2S,3R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(1,3-dioxolan-2-yl)-1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]pentan-3-ol has a molecular weight of 565.94 g/mol, XLogP of 6.73, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(1,3-dioxolan-2-yl)-1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]pentan-3-ol is sourced from PubChem (CID 138966020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).