(3R,4R)-1,3,4-trihydroxy-5,5-dimethylhexan-2-one

C8H16O4 — CID 101111956

IUPAC(3R,4R)-1,3,4-trihydroxy-5,5-dimethylhexan-2-one
SMILESCC(C)(C)[C@@H](O)[C@@H](O)C(=O)CO
InChIInChI=1S/C8H16O4/c1-8(2,3)7(12)6(11)5(10)4-9/h6-7,9,11-12H,4H2,1-3H3/t6-,7-/m0/s1
InChIKeyMWTQTXOKYRLVRF-BQBZGAKWSA-N
MW176.21 g/mol
LogP-0.68
Rot. Bonds3

About (3R,4R)-1,3,4-trihydroxy-5,5-dimethylhexan-2-one

(3R,4R)-1,3,4-trihydroxy-5,5-dimethylhexan-2-one (PubChem CID 101111956) has the molecular formula C8H16O4 and a molecular weight of 176.21 g/mol. Its IUPAC name is (3R,4R)-1,3,4-trihydroxy-5,5-dimethylhexan-2-one.

Molecular Properties

Compound Name(3R,4R)-1,3,4-trihydroxy-5,5-dimethylhexan-2-one
PubChem CID101111956
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Name(3R,4R)-1,3,4-trihydroxy-5,5-dimethylhexan-2-one
SMILESCC(C)(C)[C@@H](O)[C@@H](O)C(=O)CO
InChIInChI=1S/C8H16O4/c1-8(2,3)7(12)6(11)5(10)4-9/h6-7,9,11-12H,4H2,1-3H3/t6-,7-/m0/s1
InChIKeyMWTQTXOKYRLVRF-BQBZGAKWSA-N
XLogP-0.68
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 5-0.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4R,5S)-1,3,4,5,6-pentahydroxy-5-methylhexan-2-one
CID 102589824
(3R,4S)-1,3,4-trihydroxypentan-2-one
CID 101111958
1,3,4,5-tetrahydroxy-4-methylpentan-2-one
CID 130036294
1,3,4-trihydroxyhexane-2,5-dione
CID 15506784
(3R,4R)-1,3,4-trihydroxyhexan-2-one
CID 101111963
actinium;(3R,4R)-1,3,4-trihydroxyhexane-2,5-dione
CID 59039792
4-ethyl-1,3-dihydroxyhexan-2-one
CID 174421327
(3S,4R)-1,3,4,5-tetrahydroxy(113C)pentan-2-one
CID 118855885
(3R,4R)-1,3,4,5-tetrahydroxy(113C)pentan-2-one
CID 90469716
(3S)-5-fluoro-1,3,4-trihydroxypentan-2-one
CID 130737250
phosphane;1,3,4,5-tetrahydroxypentan-2-one
CID 170344505
actinium;methyl 2,3,5-trihydroxy-4-oxopentanoate
CID 22955416

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1,3,4-trihydroxy-5,5-dimethylhexan-2-one?
The IUPAC name of (3R,4R)-1,3,4-trihydroxy-5,5-dimethylhexan-2-one (CID 101111956) is (3R,4R)-1,3,4-trihydroxy-5,5-dimethylhexan-2-one.
What is the SMILES notation for (3R,4R)-1,3,4-trihydroxy-5,5-dimethylhexan-2-one?
The canonical SMILES for (3R,4R)-1,3,4-trihydroxy-5,5-dimethylhexan-2-one is CC(C)(C)[C@@H](O)[C@@H](O)C(=O)CO.
What is the InChIKey of (3R,4R)-1,3,4-trihydroxy-5,5-dimethylhexan-2-one?
The InChIKey is MWTQTXOKYRLVRF-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H16O4/c1-8(2,3)7(12)6(11)5(10)4-9/h6-7,9,11-12H,4H2,1-3H3/t6-,7-/m0/s1.
What are the key properties of (3R,4R)-1,3,4-trihydroxy-5,5-dimethylhexan-2-one?
(3R,4R)-1,3,4-trihydroxy-5,5-dimethylhexan-2-one has a molecular weight of 176.21 g/mol, XLogP of -0.68, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1,3,4-trihydroxy-5,5-dimethylhexan-2-one is sourced from PubChem (CID 101111956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).