tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-oxononan-2-yl]carbamate

C35H53NO6Si — CID 134865010

About tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-oxononan-2-yl]carbamate

tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-oxononan-2-yl]carbamate (PubChem CID 134865010) has the molecular formula C35H53NO6Si and a molecular weight of 611.90 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-oxononan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-oxononan-2-yl]carbamate
• PubChem CID: 134865010
• Molecular Formula: C35H53NO6Si
• Molecular Weight: 611.90 g/mol
• Exact Mass: 611.36
• IUPAC Name: tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-oxononan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCCC(=O)CCC[C@H]1COC(C)(C)O1)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C35H53NO6Si/c1-33(2,3)42-32(38)36-27(17-15-18-28(37)19-16-20-29-26-39-35(7,8)41-29)25-40-43(34(4,5)6,30-21-11-9-12-22-30)31-23-13-10-14-24-31/h9-14,21-24,27,29H,15-20,25-26H2,1-8H3,(H,36,38)/t27-,29-/m0/s1
• InChIKey: ZPMHFSTXRTWGRE-YTMVLYRLSA-N
• XLogP: 6.52
• TPSA: 83.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.90
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
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 tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-oxononan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-oxononan-2-yl]carbamate (CID 134865010) is tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-oxononan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-oxononan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-oxononan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CCCC(=O)CCC[C@H]1COC(C)(C)O1)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-oxononan-2-yl]carbamate?

The InChIKey is ZPMHFSTXRTWGRE-YTMVLYRLSA-N. The full InChI is InChI=1S/C35H53NO6Si/c1-33(2,3)42-32(38)36-27(17-15-18-28(37)19-16-20-29-26-39-35(7,8)41-29)25-40-43(34(4,5)6,30-21-11-9-12-22-30)31-23-13-10-14-24-31/h9-14,21-24,27,29H,15-20,25-26H2,1-8H3,(H,36,38)/t27-,29-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-oxononan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-oxononan-2-yl]carbamate has a molecular weight of 611.90 g/mol, XLogP of 6.52, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-oxononan-2-yl]carbamate is sourced from PubChem (CID 134865010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).