(2S,3R)-3-hydroxy-2-methyl-3-(4-methylphenyl)-1-phenylpropan-1-one

C17H18O2 — CID 12759347

IUPAC(2S,3R)-3-hydroxy-2-methyl-3-(4-methylphenyl)-1-phenylpropan-1-one
SMILESCc1ccc([C@H](O)[C@H](C)C(=O)c2ccccc2)cc1
InChIInChI=1S/C17H18O2/c1-12-8-10-15(11-9-12)17(19)13(2)16(18)14-6-4-3-5-7-14/h3-11,13,17,19H,1-2H3/t13-,17-/m1/s1
InChIKeyVMHIDNSPRCRSKI-CXAGYDPISA-N
MW254.33 g/mol
LogP3.55
Rot. Bonds4

About (2S,3R)-3-hydroxy-2-methyl-3-(4-methylphenyl)-1-phenylpropan-1-one

(2S,3R)-3-hydroxy-2-methyl-3-(4-methylphenyl)-1-phenylpropan-1-one (PubChem CID 12759347) has the molecular formula C17H18O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-methyl-3-(4-methylphenyl)-1-phenylpropan-1-one.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-methyl-3-(4-methylphenyl)-1-phenylpropan-1-one
PubChem CID12759347
Molecular FormulaC17H18O2
Molecular Weight254.33 g/mol
Exact Mass254.13
IUPAC Name(2S,3R)-3-hydroxy-2-methyl-3-(4-methylphenyl)-1-phenylpropan-1-one
SMILESCc1ccc([C@H](O)[C@H](C)C(=O)c2ccccc2)cc1
InChIInChI=1S/C17H18O2/c1-12-8-10-15(11-9-12)17(19)13(2)16(18)14-6-4-3-5-7-14/h3-11,13,17,19H,1-2H3/t13-,17-/m1/s1
InChIKeyVMHIDNSPRCRSKI-CXAGYDPISA-N
XLogP3.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,3R)-3-(4-fluorophenyl)-3-hydroxy-2-methyl-1-phenylpropan-1-one
CID 11414229
3-hydroxy-2-methyl-3-naphthalen-2-yl-1-phenylpropan-1-one
CID 12012921
S-[1-(4-methylphenyl)ethyl] benzenecarbothioate
CID 15908737
2,3-dibromo-3-(4-methylphenyl)-1-phenylpropan-1-one
CID 11974529
1,3-bis(4-fluorophenyl)-3-hydroxy-2-methylpropan-1-one
CID 75056323
3-hydroxy-2,4-dimethyl-1-(4-phenylphenyl)pentan-1-one
CID 134942515
2-(4-methylphenyl)-1-phenylpentan-1-one
CID 134967757
(2S)-2-[(R)-(4-fluorophenyl)-hydroxymethyl]-1-phenylbutan-1-one
CID 134934694
3-hydroxy-2,4,4-trimethyl-1-phenylpentan-1-one
CID 13023589
2-hydroxy-1-phenyl-2-(4-propan-2-ylphenyl)ethanone
CID 23513084
3,4-dihydroxy-2-methyl-1-phenylbutan-1-one
CID 53424893
(2S,3S)-3-hydroxy-2-[(4-methylphenyl)sulfonylmethyl]-1-phenylbutan-1-one
CID 100989865

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-methyl-3-(4-methylphenyl)-1-phenylpropan-1-one?
The IUPAC name of (2S,3R)-3-hydroxy-2-methyl-3-(4-methylphenyl)-1-phenylpropan-1-one (CID 12759347) is (2S,3R)-3-hydroxy-2-methyl-3-(4-methylphenyl)-1-phenylpropan-1-one.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-methyl-3-(4-methylphenyl)-1-phenylpropan-1-one?
The canonical SMILES for (2S,3R)-3-hydroxy-2-methyl-3-(4-methylphenyl)-1-phenylpropan-1-one is Cc1ccc([C@H](O)[C@H](C)C(=O)c2ccccc2)cc1.
What is the InChIKey of (2S,3R)-3-hydroxy-2-methyl-3-(4-methylphenyl)-1-phenylpropan-1-one?
The InChIKey is VMHIDNSPRCRSKI-CXAGYDPISA-N. The full InChI is InChI=1S/C17H18O2/c1-12-8-10-15(11-9-12)17(19)13(2)16(18)14-6-4-3-5-7-14/h3-11,13,17,19H,1-2H3/t13-,17-/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-methyl-3-(4-methylphenyl)-1-phenylpropan-1-one?
(2S,3R)-3-hydroxy-2-methyl-3-(4-methylphenyl)-1-phenylpropan-1-one has a molecular weight of 254.33 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-methyl-3-(4-methylphenyl)-1-phenylpropan-1-one is sourced from PubChem (CID 12759347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).