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

C15H22O3 — CID 101232048

IUPAC(2S,4S,5S)-5-hydroxy-4-methyl-2-phenylmethoxyheptan-3-one
SMILESCC[C@H](O)[C@H](C)C(=O)[C@H](C)OCc1ccccc1
InChIInChI=1S/C15H22O3/c1-4-14(16)11(2)15(17)12(3)18-10-13-8-6-5-7-9-13/h5-9,11-12,14,16H,4,10H2,1-3H3/t11-,12-,14-/m0/s1
InChIKeyJKCMZQXEOVDDOL-OBJOEFQTSA-N
MW250.34 g/mol
LogP2.57
Rot. Bonds7

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

(2S,4S,5S)-5-hydroxy-4-methyl-2-phenylmethoxyheptan-3-one (PubChem CID 101232048) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (2S,4S,5S)-5-hydroxy-4-methyl-2-phenylmethoxyheptan-3-one.

Molecular Properties

Compound Name(2S,4S,5S)-5-hydroxy-4-methyl-2-phenylmethoxyheptan-3-one
PubChem CID101232048
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(2S,4S,5S)-5-hydroxy-4-methyl-2-phenylmethoxyheptan-3-one
SMILESCC[C@H](O)[C@H](C)C(=O)[C@H](C)OCc1ccccc1
InChIInChI=1S/C15H22O3/c1-4-14(16)11(2)15(17)12(3)18-10-13-8-6-5-7-9-13/h5-9,11-12,14,16H,4,10H2,1-3H3/t11-,12-,14-/m0/s1
InChIKeyJKCMZQXEOVDDOL-OBJOEFQTSA-N
XLogP2.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4S,5S)-5-hydroxy-4,6-dimethyl-2-phenylmethoxyheptan-3-one
CID 101232046
(3R,4S,5S)-4-methyl-5-phenylmethoxyhexan-3-ol
CID 10799076
potassium 2-phenylmethoxypropanoylazanide
CID 143775552
3-hydroxy-4-phenylmethoxyhexanoic acid
CID 70028361
2-phenylmethoxybutanoic acid
CID 11816388
benzyl 3-hydroxy-2-methyl-3-phenylmethoxypropanoate
CID 167055654
benzyl 2-amino-3-hydroxypentanoate
CID 68991672
phenyl 2-phenylmethoxypropanoate
CID 15731819
S-phenyl (2R)-2-phenylmethoxypropanethioate
CID 15356044
(4S)-5-methyl-4-phenylmethoxyheptan-2-one
CID 146230223
(2S,3R,4R,6R,7R)-3,7-dihydroxy-4,6-dimethyl-2-phenylnonan-5-one
CID 15891028
benzyl (3S,4S)-3-hydroxy-4-methylhexanoate
CID 125473269

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-5-hydroxy-4-methyl-2-phenylmethoxyheptan-3-one?
The IUPAC name of (2S,4S,5S)-5-hydroxy-4-methyl-2-phenylmethoxyheptan-3-one (CID 101232048) is (2S,4S,5S)-5-hydroxy-4-methyl-2-phenylmethoxyheptan-3-one.
What is the SMILES notation for (2S,4S,5S)-5-hydroxy-4-methyl-2-phenylmethoxyheptan-3-one?
The canonical SMILES for (2S,4S,5S)-5-hydroxy-4-methyl-2-phenylmethoxyheptan-3-one is CC[C@H](O)[C@H](C)C(=O)[C@H](C)OCc1ccccc1.
What is the InChIKey of (2S,4S,5S)-5-hydroxy-4-methyl-2-phenylmethoxyheptan-3-one?
The InChIKey is JKCMZQXEOVDDOL-OBJOEFQTSA-N. The full InChI is InChI=1S/C15H22O3/c1-4-14(16)11(2)15(17)12(3)18-10-13-8-6-5-7-9-13/h5-9,11-12,14,16H,4,10H2,1-3H3/t11-,12-,14-/m0/s1.
What are the key properties of (2S,4S,5S)-5-hydroxy-4-methyl-2-phenylmethoxyheptan-3-one?
(2S,4S,5S)-5-hydroxy-4-methyl-2-phenylmethoxyheptan-3-one has a molecular weight of 250.34 g/mol, XLogP of 2.57, 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-methyl-2-phenylmethoxyheptan-3-one is sourced from PubChem (CID 101232048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).