[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3S)-3-[dimethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]stannyl]-2,3-diphenylpropanoate

C37H56O2Sn — CID 177460154

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3S)-3-[dimethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]stannyl]-2,3-diphenylpropanoate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1[Sn](C)(C)[C@H](c1ccccc1)[C@H](C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)c1ccccc1
InChIInChI=1S/C25H31O2.C10H19.2CH3.Sn/c1-18(2)22-15-14-19(3)16-24(22)27-25(26)23(21-12-8-5-9-13-21)17-20-10-6-4-7-11-20;1-8(2)10-6-4-9(3)5-7-10;;;/h4-13,17-19,22-24H,14-16H2,1-3H3;6,8-10H,4-5,7H2,1-3H3;2*1H3;/t19-,22+,23+,24-;9-,10-;;;/m10.../s1
InChIKeyJFDAXBPQAQMGPM-SILZUBNCSA-N
MW651.56 g/mol
LogP10.27
Rot. Bonds9

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3S)-3-[dimethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]stannyl]-2,3-diphenylpropanoate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3S)-3-[dimethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]stannyl]-2,3-diphenylpropanoate (PubChem CID 177460154) has the molecular formula C37H56O2Sn and a molecular weight of 651.56 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3S)-3-[dimethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]stannyl]-2,3-diphenylpropanoate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3S)-3-[dimethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]stannyl]-2,3-diphenylpropanoate
PubChem CID177460154
Molecular FormulaC37H56O2Sn
Molecular Weight651.56 g/mol
Exact Mass652.33
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3S)-3-[dimethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]stannyl]-2,3-diphenylpropanoate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1[Sn](C)(C)[C@H](c1ccccc1)[C@H](C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)c1ccccc1
InChIInChI=1S/C25H31O2.C10H19.2CH3.Sn/c1-18(2)22-15-14-19(3)16-24(22)27-25(26)23(21-12-8-5-9-13-21)17-20-10-6-4-7-11-20;1-8(2)10-6-4-9(3)5-7-10;;;/h4-13,17-19,22-24H,14-16H2,1-3H3;6,8-10H,4-5,7H2,1-3H3;2*1H3;/t19-,22+,23+,24-;9-,10-;;;/m10.../s1
InChIKeyJFDAXBPQAQMGPM-SILZUBNCSA-N
XLogP10.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.56
LogP ≤ 510.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3S)-3-[dimethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]stannyl]-2,3-diphenylpropanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2R,3R)-3-[dimethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]stannyl]-2,3-diphenylpropanoate
CID 177483419
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-hydroxy-2-phenylacetate
CID 124836317
[(2R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methyl-3-phenylbutanoate
CID 59897726
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-benzhydryl-3-oxobutanoate
CID 7054395
(5-methyl-2-propan-2-ylcyclohexyl) 3-oxo-2,3-diphenylpropanoate
CID 2750815
[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-3-oxo-2,3-diphenylpropanoate
CID 124767999
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-3,3-dimethyl-2-[[(1R)-1-phenylethyl]amino]butanoate
CID 101214247
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-3-phenylbutanoate
CID 7053819
2-[(1S)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylbenzoic acid
CID 18529176
(5-methyl-2-propan-2-ylcyclohexyl) 2-aminobenzoate
CID 8633

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3S)-3-[dimethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]stannyl]-2,3-diphenylpropanoate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3S)-3-[dimethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]stannyl]-2,3-diphenylpropanoate (CID 177460154) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3S)-3-[dimethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]stannyl]-2,3-diphenylpropanoate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3S)-3-[dimethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]stannyl]-2,3-diphenylpropanoate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3S)-3-[dimethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]stannyl]-2,3-diphenylpropanoate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1[Sn](C)(C)[C@H](c1ccccc1)[C@H](C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)c1ccccc1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3S)-3-[dimethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]stannyl]-2,3-diphenylpropanoate?
The InChIKey is JFDAXBPQAQMGPM-SILZUBNCSA-N. The full InChI is InChI=1S/C25H31O2.C10H19.2CH3.Sn/c1-18(2)22-15-14-19(3)16-24(22)27-25(26)23(21-12-8-5-9-13-21)17-20-10-6-4-7-11-20;1-8(2)10-6-4-9(3)5-7-10;;;/h4-13,17-19,22-24H,14-16H2,1-3H3;6,8-10H,4-5,7H2,1-3H3;2*1H3;/t19-,22+,23+,24-;9-,10-;;;/m10.../s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3S)-3-[dimethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]stannyl]-2,3-diphenylpropanoate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3S)-3-[dimethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]stannyl]-2,3-diphenylpropanoate has a molecular weight of 651.56 g/mol, XLogP of 10.27, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3S)-3-[dimethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]stannyl]-2,3-diphenylpropanoate is sourced from PubChem (CID 177460154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).