(1R,4S)-1,5-dihydroxy-4-methyl-1-phenylpentan-3-one

C12H16O3 — CID 139089580

IUPAC(1R,4S)-1,5-dihydroxy-4-methyl-1-phenylpentan-3-one
SMILESC[C@@H](CO)C(=O)C[C@@H](O)c1ccccc1
InChIInChI=1S/C12H16O3/c1-9(8-13)11(14)7-12(15)10-5-3-2-4-6-10/h2-6,9,12-13,15H,7-8H2,1H3/t9-,12+/m0/s1
InChIKeyPOTVZQBETZFFRB-JOYOIKCWSA-N
MW208.26 g/mol
LogP1.31
Rot. Bonds5

About (1R,4S)-1,5-dihydroxy-4-methyl-1-phenylpentan-3-one

(1R,4S)-1,5-dihydroxy-4-methyl-1-phenylpentan-3-one (PubChem CID 139089580) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (1R,4S)-1,5-dihydroxy-4-methyl-1-phenylpentan-3-one.

Molecular Properties

Compound Name(1R,4S)-1,5-dihydroxy-4-methyl-1-phenylpentan-3-one
PubChem CID139089580
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(1R,4S)-1,5-dihydroxy-4-methyl-1-phenylpentan-3-one
SMILESC[C@@H](CO)C(=O)C[C@@H](O)c1ccccc1
InChIInChI=1S/C12H16O3/c1-9(8-13)11(14)7-12(15)10-5-3-2-4-6-10/h2-6,9,12-13,15H,7-8H2,1H3/t9-,12+/m0/s1
InChIKeyPOTVZQBETZFFRB-JOYOIKCWSA-N
XLogP1.31
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,4R)-1-hydroxy-4-methyl-1-phenylhexan-3-one
CID 131864107
1-hydroxy-4-[hydroxy(phenyl)methyl]-5-methyl-1-phenylhexan-3-one
CID 10519196
4-hydroxy-1,1-dimethoxy-4-phenylbutan-2-one
CID 101201301
(4S)-4-hydroxy-4-phenylbutan-2-one
CID 10888260
(5-hydroxy-3-oxo-5-phenylpentan-2-yl) acetate
CID 101451828
1-phenylethane-1,2-diol;1-phenylpropane-1,2-diol
CID 159196107
(4R)-4-methyl-1,1-diphenylhexane-2,5-dione
CID 159281542
ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697
(1S)-4-methyl-3-methylidene-1-phenylpentan-1-ol
CID 134966288
bis(4-phenyl-4-sulfanylbutanoic acid);propane-1,2-diol
CID 87494521
3-hydroxy-2-(1-phenylethylamino)propanoic acid
CID 15922108
2-[(2-hydroxy-2-phenylethyl)amino]propanoic acid
CID 60885846

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-1,5-dihydroxy-4-methyl-1-phenylpentan-3-one?
The IUPAC name of (1R,4S)-1,5-dihydroxy-4-methyl-1-phenylpentan-3-one (CID 139089580) is (1R,4S)-1,5-dihydroxy-4-methyl-1-phenylpentan-3-one.
What is the SMILES notation for (1R,4S)-1,5-dihydroxy-4-methyl-1-phenylpentan-3-one?
The canonical SMILES for (1R,4S)-1,5-dihydroxy-4-methyl-1-phenylpentan-3-one is C[C@@H](CO)C(=O)C[C@@H](O)c1ccccc1.
What is the InChIKey of (1R,4S)-1,5-dihydroxy-4-methyl-1-phenylpentan-3-one?
The InChIKey is POTVZQBETZFFRB-JOYOIKCWSA-N. The full InChI is InChI=1S/C12H16O3/c1-9(8-13)11(14)7-12(15)10-5-3-2-4-6-10/h2-6,9,12-13,15H,7-8H2,1H3/t9-,12+/m0/s1.
What are the key properties of (1R,4S)-1,5-dihydroxy-4-methyl-1-phenylpentan-3-one?
(1R,4S)-1,5-dihydroxy-4-methyl-1-phenylpentan-3-one has a molecular weight of 208.26 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-1,5-dihydroxy-4-methyl-1-phenylpentan-3-one is sourced from PubChem (CID 139089580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).