(4R,5S)-4,5-dihydroxy-2,6-dimethylheptan-3-one

C9H18O3 — CID 89028869

IUPAC(4R,5S)-4,5-dihydroxy-2,6-dimethylheptan-3-one
SMILESCC(C)C(=O)[C@H](O)[C@@H](O)C(C)C
InChIInChI=1S/C9H18O3/c1-5(2)7(10)9(12)8(11)6(3)4/h5-7,9-10,12H,1-4H3/t7-,9+/m0/s1
InChIKeyNDQQUVQLWAFVDI-IONNQARKSA-N
MW174.24 g/mol
LogP0.59
Rot. Bonds4

About (4R,5S)-4,5-dihydroxy-2,6-dimethylheptan-3-one

(4R,5S)-4,5-dihydroxy-2,6-dimethylheptan-3-one (PubChem CID 89028869) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is (4R,5S)-4,5-dihydroxy-2,6-dimethylheptan-3-one.

Molecular Properties

Compound Name(4R,5S)-4,5-dihydroxy-2,6-dimethylheptan-3-one
PubChem CID89028869
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name(4R,5S)-4,5-dihydroxy-2,6-dimethylheptan-3-one
SMILESCC(C)C(=O)[C@H](O)[C@@H](O)C(C)C
InChIInChI=1S/C9H18O3/c1-5(2)7(10)9(12)8(11)6(3)4/h5-7,9-10,12H,1-4H3/t7-,9+/m0/s1
InChIKeyNDQQUVQLWAFVDI-IONNQARKSA-N
XLogP0.59
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3R)-2,3-dihydroxy-4-methylpentanoic acid
CID 11137318
(4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-2-methyloctan-3-one
CID 139765414
4-chloro-2,5-dimethylhexan-3-one
CID 71435660
acetic acid;2,4-dimethylpentan-3-one
CID 87250045
(4-hydroxy-2,5-dimethylhexan-3-yl) acetate
CID 172559655
methyl (2S,3S)-2-acetamido-3-hydroxy-4-methylpentanoate
CID 11367693
(2S,3R)-3-hydroxy-4-methyl-2-(propanoylamino)pentanoic acid
CID 154944935
(2R,3R)-2,3-dihydroxy-4-methyl-1-phenylpentan-1-one
CID 134995688
4-amino-5-hydroxy-2-methylhexan-3-one
CID 58593164
(3R)-4-methylpentane-2,3-diol
CID 59911125
[(3R,4S,5R,6R,7R)-5,7-dihydroxy-2,4,6,8-tetramethylnonan-3-yl] 2-methylpropanoate
CID 10566302
(2R,3R)-2-bromo-3-hydroxy-4-methylpentanoic acid
CID 130641963

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4,5-dihydroxy-2,6-dimethylheptan-3-one?
The IUPAC name of (4R,5S)-4,5-dihydroxy-2,6-dimethylheptan-3-one (CID 89028869) is (4R,5S)-4,5-dihydroxy-2,6-dimethylheptan-3-one.
What is the SMILES notation for (4R,5S)-4,5-dihydroxy-2,6-dimethylheptan-3-one?
The canonical SMILES for (4R,5S)-4,5-dihydroxy-2,6-dimethylheptan-3-one is CC(C)C(=O)[C@H](O)[C@@H](O)C(C)C.
What is the InChIKey of (4R,5S)-4,5-dihydroxy-2,6-dimethylheptan-3-one?
The InChIKey is NDQQUVQLWAFVDI-IONNQARKSA-N. The full InChI is InChI=1S/C9H18O3/c1-5(2)7(10)9(12)8(11)6(3)4/h5-7,9-10,12H,1-4H3/t7-,9+/m0/s1.
What are the key properties of (4R,5S)-4,5-dihydroxy-2,6-dimethylheptan-3-one?
(4R,5S)-4,5-dihydroxy-2,6-dimethylheptan-3-one has a molecular weight of 174.24 g/mol, XLogP of 0.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4,5-dihydroxy-2,6-dimethylheptan-3-one is sourced from PubChem (CID 89028869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).