(2S,4S,5S)-5-hydroxy-4,6-dimethyl-2-phenylmethoxyheptan-3-one

C16H24O3 — CID 101232046

IUPAC(2S,4S,5S)-5-hydroxy-4,6-dimethyl-2-phenylmethoxyheptan-3-one
SMILESCC(C)[C@H](O)[C@H](C)C(=O)[C@H](C)OCc1ccccc1
InChIInChI=1S/C16H24O3/c1-11(2)15(17)12(3)16(18)13(4)19-10-14-8-6-5-7-9-14/h5-9,11-13,15,17H,10H2,1-4H3/t12-,13-,15-/m0/s1
InChIKeyODPOBZMVQMZZBG-YDHLFZDLSA-N
MW264.36 g/mol
LogP2.81
Rot. Bonds7

About (2S,4S,5S)-5-hydroxy-4,6-dimethyl-2-phenylmethoxyheptan-3-one

(2S,4S,5S)-5-hydroxy-4,6-dimethyl-2-phenylmethoxyheptan-3-one (PubChem CID 101232046) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is (2S,4S,5S)-5-hydroxy-4,6-dimethyl-2-phenylmethoxyheptan-3-one.

Molecular Properties

Compound Name(2S,4S,5S)-5-hydroxy-4,6-dimethyl-2-phenylmethoxyheptan-3-one
PubChem CID101232046
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name(2S,4S,5S)-5-hydroxy-4,6-dimethyl-2-phenylmethoxyheptan-3-one
SMILESCC(C)[C@H](O)[C@H](C)C(=O)[C@H](C)OCc1ccccc1
InChIInChI=1S/C16H24O3/c1-11(2)15(17)12(3)16(18)13(4)19-10-14-8-6-5-7-9-14/h5-9,11-13,15,17H,10H2,1-4H3/t12-,13-,15-/m0/s1
InChIKeyODPOBZMVQMZZBG-YDHLFZDLSA-N
XLogP2.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4S,5S)-5-hydroxy-4-methyl-2-phenylmethoxyheptan-3-one
CID 101232048
potassium 2-phenylmethoxypropanoylazanide
CID 143775552
benzyl 3-hydroxy-2-methyl-3-phenylmethoxypropanoate
CID 167055654
phenyl 2-phenylmethoxypropanoate
CID 15731819
S-phenyl (2R)-2-phenylmethoxypropanethioate
CID 15356044
fluorobenzene;2-methyl-4-phenylmethoxypentan-3-ol
CID 142400351
(2S,4S,5R)-5-hydroxy-6-methoxy-4,5-dimethyl-2-phenylmethoxyhexan-3-one
CID 102223089
N-(3-hydroxy-4-phenylmethoxypentan-2-yl)acetamide
CID 123756528
3-methyl-2-(2-phenylmethoxypropanoylamino)butanoic acid
CID 43354070
(2R)-2-[(4-phenylphenyl)methoxy]propanoic acid
CID 104875216
(2R,4S)-2,3-dimethyl-4-phenylmethoxypentanoic acid
CID 134864943
(2S)-2-[[(2S)-2-phenylmethoxypropanoyl]amino]propanoic acid
CID 10777126

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-5-hydroxy-4,6-dimethyl-2-phenylmethoxyheptan-3-one?
The IUPAC name of (2S,4S,5S)-5-hydroxy-4,6-dimethyl-2-phenylmethoxyheptan-3-one (CID 101232046) is (2S,4S,5S)-5-hydroxy-4,6-dimethyl-2-phenylmethoxyheptan-3-one.
What is the SMILES notation for (2S,4S,5S)-5-hydroxy-4,6-dimethyl-2-phenylmethoxyheptan-3-one?
The canonical SMILES for (2S,4S,5S)-5-hydroxy-4,6-dimethyl-2-phenylmethoxyheptan-3-one is CC(C)[C@H](O)[C@H](C)C(=O)[C@H](C)OCc1ccccc1.
What is the InChIKey of (2S,4S,5S)-5-hydroxy-4,6-dimethyl-2-phenylmethoxyheptan-3-one?
The InChIKey is ODPOBZMVQMZZBG-YDHLFZDLSA-N. The full InChI is InChI=1S/C16H24O3/c1-11(2)15(17)12(3)16(18)13(4)19-10-14-8-6-5-7-9-14/h5-9,11-13,15,17H,10H2,1-4H3/t12-,13-,15-/m0/s1.
What are the key properties of (2S,4S,5S)-5-hydroxy-4,6-dimethyl-2-phenylmethoxyheptan-3-one?
(2S,4S,5S)-5-hydroxy-4,6-dimethyl-2-phenylmethoxyheptan-3-one has a molecular weight of 264.36 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-5-hydroxy-4,6-dimethyl-2-phenylmethoxyheptan-3-one is sourced from PubChem (CID 101232046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).