4-hydroxy-3,5,6,6-tetramethyloxan-2-one

C9H16O3 — CID 130150783

IUPAC4-hydroxy-3,5,6,6-tetramethyloxan-2-one
SMILESCC1C(=O)OC(C)(C)C(C)C1O
InChIInChI=1S/C9H16O3/c1-5-7(10)6(2)9(3,4)12-8(5)11/h5-7,10H,1-4H3
InChIKeyWYJJSEGTUVDBLH-UHFFFAOYSA-N
MW172.22 g/mol
LogP0.95
Rot. Bonds

About 4-hydroxy-3,5,6,6-tetramethyloxan-2-one

4-hydroxy-3,5,6,6-tetramethyloxan-2-one (PubChem CID 130150783) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 4-hydroxy-3,5,6,6-tetramethyloxan-2-one.

Molecular Properties

Compound Name4-hydroxy-3,5,6,6-tetramethyloxan-2-one
PubChem CID130150783
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name4-hydroxy-3,5,6,6-tetramethyloxan-2-one
SMILESCC1C(=O)OC(C)(C)C(C)C1O
InChIInChI=1S/C9H16O3/c1-5-7(10)6(2)9(3,4)12-8(5)11/h5-7,10H,1-4H3
InChIKeyWYJJSEGTUVDBLH-UHFFFAOYSA-N
XLogP0.95
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-5-(dimethylamino)-3,4-dihydroxy-6,6-dimethyloxan-2-one
CID 135040119
(4S,5R)-5-hydroxy-4,6,6-trimethyloxan-2-one
CID 13412067
(4,5,5-trimethyl-2-oxooxolan-3-yl) prop-2-enoate
CID 66919881
(3R,4R,5R,6R)-4-hydroxy-3,5,6-trimethyloxan-2-one
CID 58594793
(3S)-2,2-dimethyl-4-oxooxetane-3-carboxylic acid
CID 2314551
(3S,4R,5S)-5-(1,3-dihydroxy-2-methylbutyl)-4-hydroxy-3,5-dimethyloxolan-2-one
CID 46832767
(3S,4R,5S)-4-hydroxy-5-(1-hydroxy-2-methylbutyl)-3,5-dimethyloxolan-2-one
CID 46832765
3-hydroxy-5,5-dimethyl-4-phenyloxolan-2-one
CID 18436228
CID 139211739
CID 139211739
(4R,5R,6R)-4-hydroxy-5,6-diiodo-3-methyloxan-2-one
CID 89066299
(3R,4S,5R,6S,12R,13R,14S,15R)-3,4,5,6,12,13,14,15-octahydroxy-1,8,10,17-tetraoxaspiro[8.8]heptadecane-2,7,11,16-tetrone
CID 156761670
5,6,6-trimethyloxan-2-one
CID 20872380

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3,5,6,6-tetramethyloxan-2-one?
The IUPAC name of 4-hydroxy-3,5,6,6-tetramethyloxan-2-one (CID 130150783) is 4-hydroxy-3,5,6,6-tetramethyloxan-2-one.
What is the SMILES notation for 4-hydroxy-3,5,6,6-tetramethyloxan-2-one?
The canonical SMILES for 4-hydroxy-3,5,6,6-tetramethyloxan-2-one is CC1C(=O)OC(C)(C)C(C)C1O.
What is the InChIKey of 4-hydroxy-3,5,6,6-tetramethyloxan-2-one?
The InChIKey is WYJJSEGTUVDBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-5-7(10)6(2)9(3,4)12-8(5)11/h5-7,10H,1-4H3.
What are the key properties of 4-hydroxy-3,5,6,6-tetramethyloxan-2-one?
4-hydroxy-3,5,6,6-tetramethyloxan-2-one has a molecular weight of 172.22 g/mol, XLogP of 0.95, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3,5,6,6-tetramethyloxan-2-one is sourced from PubChem (CID 130150783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).