methyl (2S)-2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-phenylcyclohex-2-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

About methyl (2S)-2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-phenylcyclohex-2-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

methyl (2S)-2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-phenylcyclohex-2-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 10672233) has the molecular formula C26H41NO5Si and a molecular weight of 475.70 g/mol. Its IUPAC name is methyl (2S)-2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-phenylcyclohex-2-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Name	methyl (2S)-2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-phenylcyclohex-2-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID	10672233
Molecular Formula	C26H41NO5Si
Molecular Weight	475.70 g/mol
Exact Mass	475.28
IUPAC Name	methyl (2S)-2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-phenylcyclohex-2-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILES	COC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H]1CC[C@H](O[Si](C)(C)C(C)(C)C)C=C1c1ccccc1
InChI	InChI=1S/C26H41NO5Si/c1-25(2,3)31-24(29)27-22(23(28)30-7)20-16-15-19(32-33(8,9)26(4,5)6)17-21(20)18-13-11-10-12-14-18/h10-14,17,19-20,22H,15-16H2,1-9H3,(H,27,29)/t19-,20+,22-/m0/s1
InChIKey	KYEGURMVDVBOSX-VWPQPMDRSA-N
XLogP	5.94
TPSA	73.86 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.70
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-phenylcyclohex-2-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?

The IUPAC name of methyl (2S)-2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-phenylcyclohex-2-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 10672233) is methyl (2S)-2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-phenylcyclohex-2-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

What is the SMILES notation for methyl (2S)-2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-phenylcyclohex-2-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?

The canonical SMILES for methyl (2S)-2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-phenylcyclohex-2-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is COC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H]1CC[C@H](O[Si](C)(C)C(C)(C)C)C=C1c1ccccc1.

What is the InChIKey of methyl (2S)-2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-phenylcyclohex-2-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?

The InChIKey is KYEGURMVDVBOSX-VWPQPMDRSA-N. The full InChI is InChI=1S/C26H41NO5Si/c1-25(2,3)31-24(29)27-22(23(28)30-7)20-16-15-19(32-33(8,9)26(4,5)6)17-21(20)18-13-11-10-12-14-18/h10-14,17,19-20,22H,15-16H2,1-9H3,(H,27,29)/t19-,20+,22-/m0/s1.

What are the key properties of methyl (2S)-2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-phenylcyclohex-2-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?

methyl (2S)-2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-phenylcyclohex-2-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 475.70 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-phenylcyclohex-2-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 10672233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).