[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-2-methylpropanoate

About [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-2-methylpropanoate

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-2-methylpropanoate (PubChem CID 10694870) has the molecular formula C26H43FO3Si and a molecular weight of 450.71 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-2-methylpropanoate.

Molecular Properties

Compound Name	[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-2-methylpropanoate
PubChem CID	10694870
Molecular Formula	C26H43FO3Si
Molecular Weight	450.71 g/mol
Exact Mass	450.30
IUPAC Name	[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-2-methylpropanoate
SMILES	C[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)[C@@](C)(F)CO[Si](C)(C)C(C)(C)C)C1
InChI	InChI=1S/C26H43FO3Si/c1-19-15-16-21(25(5,6)20-13-11-10-12-14-20)22(17-19)30-23(28)26(7,27)18-29-31(8,9)24(2,3)4/h10-14,19,21-22H,15-18H2,1-9H3/t19-,21-,22-,26+/m1/s1
InChIKey	AYKKHDASDNKVIR-XTOGBABISA-N
XLogP	7.06
TPSA	35.53 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	7
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.71
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-2-methylpropanoate?

The IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-2-methylpropanoate (CID 10694870) is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-2-methylpropanoate.

What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-2-methylpropanoate?

The canonical SMILES for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-2-methylpropanoate is C[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)[C@@](C)(F)CO[Si](C)(C)C(C)(C)C)C1.

What is the InChIKey of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-2-methylpropanoate?

The InChIKey is AYKKHDASDNKVIR-XTOGBABISA-N. The full InChI is InChI=1S/C26H43FO3Si/c1-19-15-16-21(25(5,6)20-13-11-10-12-14-20)22(17-19)30-23(28)26(7,27)18-29-31(8,9)24(2,3)4/h10-14,19,21-22H,15-18H2,1-9H3/t19-,21-,22-,26+/m1/s1.

What are the key properties of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-2-methylpropanoate?

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-2-methylpropanoate has a molecular weight of 450.71 g/mol, XLogP of 7.06, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-2-methylpropanoate is sourced from PubChem (CID 10694870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).