[(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenylcyclohex-2-en-1-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

About [(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenylcyclohex-2-en-1-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

[(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenylcyclohex-2-en-1-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 10504228) has the molecular formula C25H39NO5Si and a molecular weight of 461.68 g/mol. Its IUPAC name is [(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenylcyclohex-2-en-1-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Name	[(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenylcyclohex-2-en-1-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID	10504228
Molecular Formula	C25H39NO5Si
Molecular Weight	461.68 g/mol
Exact Mass	461.26
IUPAC Name	[(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenylcyclohex-2-en-1-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILES	CC(C)(C)OC(=O)NCC(=O)O[C@@H]1C(c2ccccc2)=CCC[C@@H]1O[Si](C)(C)C(C)(C)C
InChI	InChI=1S/C25H39NO5Si/c1-24(2,3)30-23(28)26-17-21(27)29-22-19(18-13-10-9-11-14-18)15-12-16-20(22)31-32(7,8)25(4,5)6/h9-11,13-15,20,22H,12,16-17H2,1-8H3,(H,26,28)/t20-,22+/m0/s1
InChIKey	GIQVXUWILXLDMS-RBBKRZOGSA-N
XLogP	5.69
TPSA	73.86 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.68
LogP ≤ 5	5.69
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 [(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenylcyclohex-2-en-1-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?

The IUPAC name of [(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenylcyclohex-2-en-1-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 10504228) is [(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenylcyclohex-2-en-1-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

What is the SMILES notation for [(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenylcyclohex-2-en-1-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?

The canonical SMILES for [(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenylcyclohex-2-en-1-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is CC(C)(C)OC(=O)NCC(=O)O[C@@H]1C(c2ccccc2)=CCC[C@@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of [(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenylcyclohex-2-en-1-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?

The InChIKey is GIQVXUWILXLDMS-RBBKRZOGSA-N. The full InChI is InChI=1S/C25H39NO5Si/c1-24(2,3)30-23(28)26-17-21(27)29-22-19(18-13-10-9-11-14-18)15-12-16-20(22)31-32(7,8)25(4,5)6/h9-11,13-15,20,22H,12,16-17H2,1-8H3,(H,26,28)/t20-,22+/m0/s1.

What are the key properties of [(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenylcyclohex-2-en-1-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?

[(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenylcyclohex-2-en-1-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 461.68 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenylcyclohex-2-en-1-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 10504228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).