(2S,4S,5R)-5-hydroxy-6-methoxy-4,5-dimethyl-2-phenylmethoxyhexan-3-one

C16H24O4 — CID 102223089

IUPAC(2S,4S,5R)-5-hydroxy-6-methoxy-4,5-dimethyl-2-phenylmethoxyhexan-3-one
SMILESCOC[C@](C)(O)[C@H](C)C(=O)[C@H](C)OCc1ccccc1
InChIInChI=1S/C16H24O4/c1-12(16(3,18)11-19-4)15(17)13(2)20-10-14-8-6-5-7-9-14/h5-9,12-13,18H,10-11H2,1-4H3/t12-,13+,16+/m1/s1
InChIKeyFYFXFGROWDELGL-WWGRRREGSA-N
MW280.36 g/mol
LogP2.19
Rot. Bonds8

About (2S,4S,5R)-5-hydroxy-6-methoxy-4,5-dimethyl-2-phenylmethoxyhexan-3-one

(2S,4S,5R)-5-hydroxy-6-methoxy-4,5-dimethyl-2-phenylmethoxyhexan-3-one (PubChem CID 102223089) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is (2S,4S,5R)-5-hydroxy-6-methoxy-4,5-dimethyl-2-phenylmethoxyhexan-3-one.

Molecular Properties

Compound Name(2S,4S,5R)-5-hydroxy-6-methoxy-4,5-dimethyl-2-phenylmethoxyhexan-3-one
PubChem CID102223089
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name(2S,4S,5R)-5-hydroxy-6-methoxy-4,5-dimethyl-2-phenylmethoxyhexan-3-one
SMILESCOC[C@](C)(O)[C@H](C)C(=O)[C@H](C)OCc1ccccc1
InChIInChI=1S/C16H24O4/c1-12(16(3,18)11-19-4)15(17)13(2)20-10-14-8-6-5-7-9-14/h5-9,12-13,18H,10-11H2,1-4H3/t12-,13+,16+/m1/s1
InChIKeyFYFXFGROWDELGL-WWGRRREGSA-N
XLogP2.19
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,4S,5R)-5-hydroxy-6-methoxy-4,5-dimethyl-2-phenylmethoxyhexan-3-one with MolForge

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Related Compounds

(2S,4S,5S)-5-hydroxy-4,5-dimethyl-2,7-bis(phenylmethoxy)heptan-3-one
CID 102223085
(2S,4S,5S)-5-hydroxy-4,6-dimethyl-2-phenylmethoxyheptan-3-one
CID 101232046
(2S,4S,5S)-5-hydroxy-4-methyl-2-phenylmethoxyheptan-3-one
CID 101232048
potassium 2-phenylmethoxypropanoylazanide
CID 143775552
benzyl 2-tert-butyl-3,3-dimethylbutanoate
CID 130279218
phenyl 2-phenylmethoxypropanoate
CID 15731819
N-(4-hydroxy-1-methoxybutan-2-yl)-2-phenylmethoxypropanamide
CID 103850827
[(1S)-1-phenylmethoxyethyl] acetate
CID 10965388
S-phenyl (2R)-2-phenylmethoxypropanethioate
CID 15356044
N-(1-hydroxypropan-2-yl)-N-methyl-2-phenylmethoxypropanamide
CID 112548097
benzyl 3-amino-3,3-dihydroxy-2-methylpropanoate
CID 126485622
(2R)-2-[(4-phenylphenyl)methoxy]propanoic acid
CID 104875216

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-5-hydroxy-6-methoxy-4,5-dimethyl-2-phenylmethoxyhexan-3-one?
The IUPAC name of (2S,4S,5R)-5-hydroxy-6-methoxy-4,5-dimethyl-2-phenylmethoxyhexan-3-one (CID 102223089) is (2S,4S,5R)-5-hydroxy-6-methoxy-4,5-dimethyl-2-phenylmethoxyhexan-3-one.
What is the SMILES notation for (2S,4S,5R)-5-hydroxy-6-methoxy-4,5-dimethyl-2-phenylmethoxyhexan-3-one?
The canonical SMILES for (2S,4S,5R)-5-hydroxy-6-methoxy-4,5-dimethyl-2-phenylmethoxyhexan-3-one is COC[C@](C)(O)[C@H](C)C(=O)[C@H](C)OCc1ccccc1.
What is the InChIKey of (2S,4S,5R)-5-hydroxy-6-methoxy-4,5-dimethyl-2-phenylmethoxyhexan-3-one?
The InChIKey is FYFXFGROWDELGL-WWGRRREGSA-N. The full InChI is InChI=1S/C16H24O4/c1-12(16(3,18)11-19-4)15(17)13(2)20-10-14-8-6-5-7-9-14/h5-9,12-13,18H,10-11H2,1-4H3/t12-,13+,16+/m1/s1.
What are the key properties of (2S,4S,5R)-5-hydroxy-6-methoxy-4,5-dimethyl-2-phenylmethoxyhexan-3-one?
(2S,4S,5R)-5-hydroxy-6-methoxy-4,5-dimethyl-2-phenylmethoxyhexan-3-one has a molecular weight of 280.36 g/mol, XLogP of 2.19, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-5-hydroxy-6-methoxy-4,5-dimethyl-2-phenylmethoxyhexan-3-one is sourced from PubChem (CID 102223089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).