trans-(2S,5R)-5-methyl-2-[(2R)-1-phenylmethoxypropan-2-yl]cyclohexan-1-one

C17H24O2 — CID 10539288

IUPACtrans-(2S,5R)-5-methyl-2-[(2R)-1-phenylmethoxypropan-2-yl]cyclohexan-1-one
SMILESC[C@@H]1CC[C@@H]([C@@H](C)COCc2ccccc2)C(=O)C1
InChIInChI=1S/C17H24O2/c1-13-8-9-16(17(18)10-13)14(2)11-19-12-15-6-4-3-5-7-15/h3-7,13-14,16H,8-12H2,1-2H3/t13-,14+,16+/m1/s1
InChIKeyABKRXMCGYFYIJU-YCPHGPKFSA-N
MW260.38 g/mol
LogP3.84
Rot. Bonds5

About trans-(2S,5R)-5-methyl-2-[(2R)-1-phenylmethoxypropan-2-yl]cyclohexan-1-one

trans-(2S,5R)-5-methyl-2-[(2R)-1-phenylmethoxypropan-2-yl]cyclohexan-1-one (PubChem CID 10539288) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is trans-(2S,5R)-5-methyl-2-[(2R)-1-phenylmethoxypropan-2-yl]cyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2S,5R)-5-methyl-2-[(2R)-1-phenylmethoxypropan-2-yl]cyclohexan-1-one
PubChem CID10539288
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Nametrans-(2S,5R)-5-methyl-2-[(2R)-1-phenylmethoxypropan-2-yl]cyclohexan-1-one
SMILESC[C@@H]1CC[C@@H]([C@@H](C)COCc2ccccc2)C(=O)C1
InChIInChI=1S/C17H24O2/c1-13-8-9-16(17(18)10-13)14(2)11-19-12-15-6-4-3-5-7-15/h3-7,13-14,16H,8-12H2,1-2H3/t13-,14+,16+/m1/s1
InChIKeyABKRXMCGYFYIJU-YCPHGPKFSA-N
XLogP3.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(2S,5R)-5-methyl-2-[(2R)-1-phenylmethoxypropan-2-yl]cyclohexan-1-one?
The IUPAC name of trans-(2S,5R)-5-methyl-2-[(2R)-1-phenylmethoxypropan-2-yl]cyclohexan-1-one (CID 10539288) is trans-(2S,5R)-5-methyl-2-[(2R)-1-phenylmethoxypropan-2-yl]cyclohexan-1-one.
What is the SMILES notation for trans-(2S,5R)-5-methyl-2-[(2R)-1-phenylmethoxypropan-2-yl]cyclohexan-1-one?
The canonical SMILES for trans-(2S,5R)-5-methyl-2-[(2R)-1-phenylmethoxypropan-2-yl]cyclohexan-1-one is C[C@@H]1CC[C@@H]([C@@H](C)COCc2ccccc2)C(=O)C1.
What is the InChIKey of trans-(2S,5R)-5-methyl-2-[(2R)-1-phenylmethoxypropan-2-yl]cyclohexan-1-one?
The InChIKey is ABKRXMCGYFYIJU-YCPHGPKFSA-N. The full InChI is InChI=1S/C17H24O2/c1-13-8-9-16(17(18)10-13)14(2)11-19-12-15-6-4-3-5-7-15/h3-7,13-14,16H,8-12H2,1-2H3/t13-,14+,16+/m1/s1.
What are the key properties of trans-(2S,5R)-5-methyl-2-[(2R)-1-phenylmethoxypropan-2-yl]cyclohexan-1-one?
trans-(2S,5R)-5-methyl-2-[(2R)-1-phenylmethoxypropan-2-yl]cyclohexan-1-one has a molecular weight of 260.38 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,5R)-5-methyl-2-[(2R)-1-phenylmethoxypropan-2-yl]cyclohexan-1-one is sourced from PubChem (CID 10539288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).