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

C7H12O4 — CID 101211008

IUPAC(4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-one
SMILESC[C@@H]1OC(=O)C[C@@](C)(O)[C@H]1O
InChIInChI=1S/C7H12O4/c1-4-6(9)7(2,10)3-5(8)11-4/h4,6,9-10H,3H2,1-2H3/t4-,6-,7+/m0/s1
InChIKeyAZYUXMUKVNHLNC-JSKYLQRQSA-N
MW160.17 g/mol
LogP-0.57
Rot. Bonds

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

(4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-one (PubChem CID 101211008) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is (4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-one.

Molecular Properties

Compound Name(4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-one
PubChem CID101211008
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name(4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-one
SMILESC[C@@H]1OC(=O)C[C@@](C)(O)[C@H]1O
InChIInChI=1S/C7H12O4/c1-4-6(9)7(2,10)3-5(8)11-4/h4,6,9-10H,3H2,1-2H3/t4-,6-,7+/m0/s1
InChIKeyAZYUXMUKVNHLNC-JSKYLQRQSA-N
XLogP-0.57
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(5R)-4-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-one
CID 45103169
3,4-dihydroxy-3,5-dimethyloxolan-2-one
CID 130144854
(3R,4S)-2,4-dimethyloxolane-3,4-diol
CID 143327759
(4S,5S)-4-cyclopropyl-5-hydroxy-4-methyloxolan-2-one
CID 131041836
(3R,4R)-2,4-dimethyloxane-3,4-diol
CID 89038493
(4S,5R,6S)-5-hydroxy-4,6-dimethyl-4-prop-2-enyl-1,3-dioxan-2-one
CID 130831875
ethane;2,4,6-trimethyloxane-3,4-diol
CID 168899999
4-(2-hydroxypropan-2-yl)-5-methyloxolan-2-one
CID 20652083
7-hydroxy-5-methyl-2-oxabicyclo[3.2.2]nonan-3-one
CID 130144142
4,5-dihydroxy-2,5-dimethylcyclohex-2-en-1-one
CID 162851576
(4S,5S)-4,5-dihydroxy-2,5-dimethylcyclohex-2-en-1-one
CID 139586018
(4S,5R)-5-hydroxy-4,6,6-trimethyloxan-2-one
CID 13412067

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-one?
The IUPAC name of (4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-one (CID 101211008) is (4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-one.
What is the SMILES notation for (4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-one?
The canonical SMILES for (4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-one is C[C@@H]1OC(=O)C[C@@](C)(O)[C@H]1O.
What is the InChIKey of (4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-one?
The InChIKey is AZYUXMUKVNHLNC-JSKYLQRQSA-N. The full InChI is InChI=1S/C7H12O4/c1-4-6(9)7(2,10)3-5(8)11-4/h4,6,9-10H,3H2,1-2H3/t4-,6-,7+/m0/s1.
What are the key properties of (4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-one?
(4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-one has a molecular weight of 160.17 g/mol, XLogP of -0.57, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-one is sourced from PubChem (CID 101211008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).