(4S,5R)-5-hydroxy-4-methyl-7-phenylheptan-3-one

C14H20O2 — CID 11042266

IUPAC(4S,5R)-5-hydroxy-4-methyl-7-phenylheptan-3-one
SMILESCCC(=O)[C@@H](C)[C@H](O)CCc1ccccc1
InChIInChI=1S/C14H20O2/c1-3-13(15)11(2)14(16)10-9-12-7-5-4-6-8-12/h4-8,11,14,16H,3,9-10H2,1-2H3/t11-,14-/m1/s1
InChIKeyQYQFMLOZMVEXEA-BXUZGUMPSA-N
MW220.31 g/mol
LogP2.60
Rot. Bonds6

About (4S,5R)-5-hydroxy-4-methyl-7-phenylheptan-3-one

(4S,5R)-5-hydroxy-4-methyl-7-phenylheptan-3-one (PubChem CID 11042266) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is (4S,5R)-5-hydroxy-4-methyl-7-phenylheptan-3-one.

Molecular Properties

Compound Name(4S,5R)-5-hydroxy-4-methyl-7-phenylheptan-3-one
PubChem CID11042266
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name(4S,5R)-5-hydroxy-4-methyl-7-phenylheptan-3-one
SMILESCCC(=O)[C@@H](C)[C@H](O)CCc1ccccc1
InChIInChI=1S/C14H20O2/c1-3-13(15)11(2)14(16)10-9-12-7-5-4-6-8-12/h4-8,11,14,16H,3,9-10H2,1-2H3/t11-,14-/m1/s1
InChIKeyQYQFMLOZMVEXEA-BXUZGUMPSA-N
XLogP2.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

benzyl (2S,3S)-3-hydroxy-2-methyl-5-phenylpentanoate
CID 102173872
(4R)-5,5-dimethyl-4-(2-phenylethyl)hexan-3-one
CID 67129592
(4S)-4-methyl-1-phenylhex-5-en-3-ol
CID 12938739
(3S)-4-methyl-1-phenylhex-5-en-3-ol
CID 177392866
(3R,4R)-1,6-diphenylhexane-3,4-diol;dihydrochloride
CID 67941860
(2S,3R)-3-hydroxy-2-methyl-7-phenylheptanoic acid
CID 57188911
(4-oxo-1-phenylhexan-3-yl) acetate
CID 71337403
2-methyl-4-phenylbutanoic acid
CID 66896591
(2R,3S)-3-hydroxy-2-[(1R)-1-hydroxy-3-phenylpropyl]-1-phenylhexan-1-one
CID 11221099
2,3-dihydroxy-1,5-diphenylpentan-1-one
CID 12776717
(E,3R,4S)-4,7-dimethyl-1-phenyloct-5-en-3-ol
CID 71658091
2,2,3-trimethyl-5-phenylpentanoic acid
CID 66734335

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-hydroxy-4-methyl-7-phenylheptan-3-one?
The IUPAC name of (4S,5R)-5-hydroxy-4-methyl-7-phenylheptan-3-one (CID 11042266) is (4S,5R)-5-hydroxy-4-methyl-7-phenylheptan-3-one.
What is the SMILES notation for (4S,5R)-5-hydroxy-4-methyl-7-phenylheptan-3-one?
The canonical SMILES for (4S,5R)-5-hydroxy-4-methyl-7-phenylheptan-3-one is CCC(=O)[C@@H](C)[C@H](O)CCc1ccccc1.
What is the InChIKey of (4S,5R)-5-hydroxy-4-methyl-7-phenylheptan-3-one?
The InChIKey is QYQFMLOZMVEXEA-BXUZGUMPSA-N. The full InChI is InChI=1S/C14H20O2/c1-3-13(15)11(2)14(16)10-9-12-7-5-4-6-8-12/h4-8,11,14,16H,3,9-10H2,1-2H3/t11-,14-/m1/s1.
What are the key properties of (4S,5R)-5-hydroxy-4-methyl-7-phenylheptan-3-one?
(4S,5R)-5-hydroxy-4-methyl-7-phenylheptan-3-one has a molecular weight of 220.31 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-hydroxy-4-methyl-7-phenylheptan-3-one is sourced from PubChem (CID 11042266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).