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

C28H40O2Sn — CID 177483419

IUPACmethyl (2R,3R)-3-[dimethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]stannyl]-2,3-diphenylpropanoate
SMILESCOC(=O)[C@@H](c1ccccc1)[C@H](c1ccccc1)[Sn](C)(C)[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C16H15O2.C10H19.2CH3.Sn/c1-18-16(17)15(14-10-6-3-7-11-14)12-13-8-4-2-5-9-13;1-8(2)10-6-4-9(3)5-7-10;;;/h2-12,15H,1H3;6,8-10H,4-5,7H2,1-3H3;2*1H3;/t15-;9-,10-;;;/m10.../s1
InChIKeyMBNRBWLRJFDWMN-SMSPAXKQSA-N
MW527.34 g/mol
LogP7.44
Rot. Bonds7

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

methyl (2R,3R)-3-[dimethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]stannyl]-2,3-diphenylpropanoate (PubChem CID 177483419) has the molecular formula C28H40O2Sn and a molecular weight of 527.34 g/mol. Its IUPAC name is methyl (2R,3R)-3-[dimethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]stannyl]-2,3-diphenylpropanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-3-[dimethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]stannyl]-2,3-diphenylpropanoate
PubChem CID177483419
Molecular FormulaC28H40O2Sn
Molecular Weight527.34 g/mol
Exact Mass528.21
IUPAC Namemethyl (2R,3R)-3-[dimethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]stannyl]-2,3-diphenylpropanoate
SMILESCOC(=O)[C@@H](c1ccccc1)[C@H](c1ccccc1)[Sn](C)(C)[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C16H15O2.C10H19.2CH3.Sn/c1-18-16(17)15(14-10-6-3-7-11-14)12-13-8-4-2-5-9-13;1-8(2)10-6-4-9(3)5-7-10;;;/h2-12,15H,1H3;6,8-10H,4-5,7H2,1-3H3;2*1H3;/t15-;9-,10-;;;/m10.../s1
InChIKeyMBNRBWLRJFDWMN-SMSPAXKQSA-N
XLogP7.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.34
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

[(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
[(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,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-3,3-dimethyl-2-[[(1R)-1-phenylethyl]amino]butanoate
CID 101214247
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
methyl 2-hydroxybenzoate;(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 67919748
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-benzhydryl-3-oxobutanoate
CID 7054395
[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-3-oxo-2,3-diphenylpropanoate
CID 124767999
(5-methyl-2-propan-2-ylcyclohexyl) 3-oxo-2,3-diphenylpropanoate
CID 2750815
(1R,2S,5R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 59992313
(5-methyl-2-propan-2-ylcyclohexyl) 2-[[(1S)-1-phenylethyl]amino]acetate
CID 70259462

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-3-[dimethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]stannyl]-2,3-diphenylpropanoate?
The IUPAC name of methyl (2R,3R)-3-[dimethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]stannyl]-2,3-diphenylpropanoate (CID 177483419) is methyl (2R,3R)-3-[dimethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]stannyl]-2,3-diphenylpropanoate.
What is the SMILES notation for methyl (2R,3R)-3-[dimethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]stannyl]-2,3-diphenylpropanoate?
The canonical SMILES for methyl (2R,3R)-3-[dimethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]stannyl]-2,3-diphenylpropanoate is COC(=O)[C@@H](c1ccccc1)[C@H](c1ccccc1)[Sn](C)(C)[C@@H]1C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of methyl (2R,3R)-3-[dimethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]stannyl]-2,3-diphenylpropanoate?
The InChIKey is MBNRBWLRJFDWMN-SMSPAXKQSA-N. The full InChI is InChI=1S/C16H15O2.C10H19.2CH3.Sn/c1-18-16(17)15(14-10-6-3-7-11-14)12-13-8-4-2-5-9-13;1-8(2)10-6-4-9(3)5-7-10;;;/h2-12,15H,1H3;6,8-10H,4-5,7H2,1-3H3;2*1H3;/t15-;9-,10-;;;/m10.../s1.
What are the key properties of methyl (2R,3R)-3-[dimethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]stannyl]-2,3-diphenylpropanoate?
methyl (2R,3R)-3-[dimethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]stannyl]-2,3-diphenylpropanoate has a molecular weight of 527.34 g/mol, XLogP of 7.44, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-3-[dimethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]stannyl]-2,3-diphenylpropanoate is sourced from PubChem (CID 177483419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).